[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol

C26H38O6 — CID 71814906

IUPAC[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol
SMILESCOc1ccc2c(c1C(O)[C@]1(C)[C@@H](C)CC[C@@]3(C)[C@H]1CCCC31OCCO1)OC(C)(C)O2
InChIInChI=1S/C26H38O6/c1-16-11-13-24(4)19(8-7-12-26(24)29-14-15-30-26)25(16,5)22(27)20-17(28-6)9-10-18-21(20)32-23(2,3)31-18/h9-10,16,19,22,27H,7-8,11-15H2,1-6H3/t16-,19+,22?,24-,25+/m0/s1
InChIKeyYOLYTQVSYCFUPF-WYIMTCRTSA-N
MW446.58 g/mol
LogP5.22
Rot. Bonds3

About [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol

[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol (PubChem CID 71814906) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol.

Molecular Properties

Compound Name[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol
PubChem CID71814906
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol
SMILESCOc1ccc2c(c1C(O)[C@]1(C)[C@@H](C)CC[C@@]3(C)[C@H]1CCCC31OCCO1)OC(C)(C)O2
InChIInChI=1S/C26H38O6/c1-16-11-13-24(4)19(8-7-12-26(24)29-14-15-30-26)25(16,5)22(27)20-17(28-6)9-10-18-21(20)32-23(2,3)31-18/h9-10,16,19,22,27H,7-8,11-15H2,1-6H3/t16-,19+,22?,24-,25+/m0/s1
InChIKeyYOLYTQVSYCFUPF-WYIMTCRTSA-N
XLogP5.22
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol with MolForge

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Related Compounds

2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 102376425
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
7-[2-(4-methoxy-3-methylphenyl)ethyl]-6,6,8-trimethyl-1,4-dioxaspiro[4.5]decan-7-ol
CID 11681794
1-(2,5-dimethoxyphenyl)-2-methylcyclopentan-1-ol
CID 65049668
[(6S,7S)-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]methanol
CID 131857309
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
[3-[[(1aR,3aR,4S,5S,7aS,7bR)-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl]-4-acetyloxyphenyl] acetate
CID 98222661
[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895438
[3-[[(1R,2R,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895439
[3-[[(1R,2S,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 51413978

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol?
The IUPAC name of [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol (CID 71814906) is [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol.
What is the SMILES notation for [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol?
The canonical SMILES for [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol is COc1ccc2c(c1C(O)[C@]1(C)[C@@H](C)CC[C@@]3(C)[C@H]1CCCC31OCCO1)OC(C)(C)O2.
What is the InChIKey of [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol?
The InChIKey is YOLYTQVSYCFUPF-WYIMTCRTSA-N. The full InChI is InChI=1S/C26H38O6/c1-16-11-13-24(4)19(8-7-12-26(24)29-14-15-30-26)25(16,5)22(27)20-17(28-6)9-10-18-21(20)32-23(2,3)31-18/h9-10,16,19,22,27H,7-8,11-15H2,1-6H3/t16-,19+,22?,24-,25+/m0/s1.
What are the key properties of [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol?
[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol has a molecular weight of 446.58 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol is sourced from PubChem (CID 71814906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).