(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C19H26O5 — CID 101091396

IUPAC(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCOC1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O5/c1-5-11-20-18-17(21-12-14-9-7-6-8-10-14)16-15(13(2)22-18)23-19(3,4)24-16/h5-10,13,15-18H,1,11-12H2,2-4H3/t13-,15+,16+,17-,18?/m0/s1
InChIKeyIAYMHWSCFZSEQW-GOLFPGRKSA-N
MW334.41 g/mol
LogP3.04
Rot. Bonds6

About (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 101091396) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID101091396
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCOC1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O5/c1-5-11-20-18-17(21-12-14-9-7-6-8-10-14)16-15(13(2)22-18)23-19(3,4)24-16/h5-10,13,15-18H,1,11-12H2,2-4H3/t13-,15+,16+,17-,18?/m0/s1
InChIKeyIAYMHWSCFZSEQW-GOLFPGRKSA-N
XLogP3.04
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Related Compounds

(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-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101430561
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
CID 158953309
O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
CID 10810085
CID 3257099
CID 3257099
(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole
CID 102348534
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 101091396) is (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=CCOC1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is IAYMHWSCFZSEQW-GOLFPGRKSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-11-20-18-17(21-12-14-9-7-6-8-10-14)16-15(13(2)22-18)23-19(3,4)24-16/h5-10,13,15-18H,1,11-12H2,2-4H3/t13-,15+,16+,17-,18?/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 334.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 101091396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).