(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

C24H30O5 — CID 14375665

IUPAC(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
SMILESCC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C24H30O5/c1-16-19(25)21-23(29-24(2,3)28-21)22(27-15-18-12-8-5-9-13-18)20(16)26-14-17-10-6-4-7-11-17/h4-13,16,19-23,25H,14-15H2,1-3H3/t16?,19-,20+,21-,22-,23-/m0/s1
InChIKeyUWNBJFICROZTRV-MCMQXRRFSA-N
MW398.50 g/mol
LogP3.69
Rot. Bonds6

About (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (PubChem CID 14375665) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
PubChem CID14375665
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
SMILESCC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C24H30O5/c1-16-19(25)21-23(29-24(2,3)28-21)22(27-15-18-12-8-5-9-13-18)20(16)26-14-17-10-6-4-7-11-17/h4-13,16,19-23,25H,14-15H2,1-3H3/t16?,19-,20+,21-,22-,23-/m0/s1
InChIKeyUWNBJFICROZTRV-MCMQXRRFSA-N
XLogP3.69
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(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
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 158927291
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
(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
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
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(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
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(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
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(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (CID 14375665) is (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is CC1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1O.
What is the InChIKey of (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
The InChIKey is UWNBJFICROZTRV-MCMQXRRFSA-N. The full InChI is InChI=1S/C24H30O5/c1-16-19(25)21-23(29-24(2,3)28-21)22(27-15-18-12-8-5-9-13-18)20(16)26-14-17-10-6-4-7-11-17/h4-13,16,19-23,25H,14-15H2,1-3H3/t16?,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol has a molecular weight of 398.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 14375665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).