(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal

C58H62O11 — CID 11457294

IUPAC(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CC=O)OCc1ccccc1)C2=O
InChIInChI=1S/C58H62O11/c1-38-51(64-34-40-21-13-8-14-22-40)47(63-33-39-19-11-7-12-20-39)32-46(67-38)43-27-28-44-49(54(43)65-35-41-23-15-9-16-24-41)53(62-6)45-31-48-58(69-56(2,3)68-48,55(60)50(45)52(44)61-5)37-57(4,29-30-59)66-36-42-25-17-10-18-26-42/h7-28,30,38,46-48,51H,29,31-37H2,1-6H3/t38-,46-,47-,48-,51-,57+,58-/m1/s1
InChIKeyRFUUMXYOBGAMSA-BIQKZOKTSA-N
MW935.12 g/mol
LogP11.04
Rot. Bonds19

About (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal

(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal (PubChem CID 11457294) has the molecular formula C58H62O11 and a molecular weight of 935.12 g/mol. Its IUPAC name is (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal.

Molecular Properties

Compound Name(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
PubChem CID11457294
Molecular FormulaC58H62O11
Molecular Weight935.12 g/mol
Exact Mass934.43
IUPAC Name(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CC=O)OCc1ccccc1)C2=O
InChIInChI=1S/C58H62O11/c1-38-51(64-34-40-21-13-8-14-22-40)47(63-33-39-19-11-7-12-20-39)32-46(67-38)43-27-28-44-49(54(43)65-35-41-23-15-9-16-24-41)53(62-6)45-31-48-58(69-56(2,3)68-48,55(60)50(45)52(44)61-5)37-57(4,29-30-59)66-36-42-25-17-10-18-26-42/h7-28,30,38,46-48,51H,29,31-37H2,1-6H3/t38-,46-,47-,48-,51-,57+,58-/m1/s1
InChIKeyRFUUMXYOBGAMSA-BIQKZOKTSA-N
XLogP11.04
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal with MolForge

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Related Compounds

(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
CID 101077482
(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
CID 11491516
3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
CID 11763433
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 164669923
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 90833033
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
tert-butyl-[(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4R,5R,6R)-5-methoxy-2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-dimethylsilane
CID 73293157
(2S,3R,5S,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 14133730

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal?
The IUPAC name of (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal (CID 11457294) is (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal.
What is the SMILES notation for (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal?
The canonical SMILES for (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal is COc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CC=O)OCc1ccccc1)C2=O.
What is the InChIKey of (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal?
The InChIKey is RFUUMXYOBGAMSA-BIQKZOKTSA-N. The full InChI is InChI=1S/C58H62O11/c1-38-51(64-34-40-21-13-8-14-22-40)47(63-33-39-19-11-7-12-20-39)32-46(67-38)43-27-28-44-49(54(43)65-35-41-23-15-9-16-24-41)53(62-6)45-31-48-58(69-56(2,3)68-48,55(60)50(45)52(44)61-5)37-57(4,29-30-59)66-36-42-25-17-10-18-26-42/h7-28,30,38,46-48,51H,29,31-37H2,1-6H3/t38-,46-,47-,48-,51-,57+,58-/m1/s1.
What are the key properties of (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal?
(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal has a molecular weight of 935.12 g/mol, XLogP of 11.04, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal is sourced from PubChem (CID 11457294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).