(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol

C32H38O6 — CID 134467011

IUPAC(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
SMILESCC1=CC2(C)CC(O)OC3(C#C1)C(OCOCc1ccccc1)C(C)CC[C@]23OCOCc1ccccc1
InChIInChI=1S/C32H38O6/c1-24-14-16-31-29(36-22-34-20-26-10-6-4-7-11-26)25(2)15-17-32(31,30(3,18-24)19-28(33)38-31)37-23-35-21-27-12-8-5-9-13-27/h4-13,18,25,28-29,33H,15,17,19-23H2,1-3H3/t25?,28?,29?,30?,31?,32-/m0/s1
InChIKeySRXMLSKHBZJGBP-OLQPXWTCSA-N
MW518.65 g/mol
LogP5.35
Rot. Bonds10

About (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol

(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol (PubChem CID 134467011) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol.

Molecular Properties

Compound Name(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
PubChem CID134467011
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
SMILESCC1=CC2(C)CC(O)OC3(C#C1)C(OCOCc1ccccc1)C(C)CC[C@]23OCOCc1ccccc1
InChIInChI=1S/C32H38O6/c1-24-14-16-31-29(36-22-34-20-26-10-6-4-7-11-26)25(2)15-17-32(31,30(3,18-24)19-28(33)38-31)37-23-35-21-27-12-8-5-9-13-27/h4-13,18,25,28-29,33H,15,17,19-23H2,1-3H3/t25?,28?,29?,30?,31?,32-/m0/s1
InChIKeySRXMLSKHBZJGBP-OLQPXWTCSA-N
XLogP5.35
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 139436981
(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
CID 134467005
(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
CID 129273249
[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
CID 129275756
4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one
CID 134466949
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 134466931
2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 129273287
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(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
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
CID 11060251

Frequently Asked Questions

What is the IUPAC name of (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The IUPAC name of (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol (CID 134467011) is (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol.
What is the SMILES notation for (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The canonical SMILES for (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol is CC1=CC2(C)CC(O)OC3(C#C1)C(OCOCc1ccccc1)C(C)CC[C@]23OCOCc1ccccc1.
What is the InChIKey of (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The InChIKey is SRXMLSKHBZJGBP-OLQPXWTCSA-N. The full InChI is InChI=1S/C32H38O6/c1-24-14-16-31-29(36-22-34-20-26-10-6-4-7-11-26)25(2)15-17-32(31,30(3,18-24)19-28(33)38-31)37-23-35-21-27-12-8-5-9-13-27/h4-13,18,25,28-29,33H,15,17,19-23H2,1-3H3/t25?,28?,29?,30?,31?,32-/m0/s1.
What are the key properties of (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol has a molecular weight of 518.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol is sourced from PubChem (CID 134467011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).