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

C31H36O6 — CID 139436981

IUPAC3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
SMILESCC1CCC2(OCOCc3ccccc3)C3(C)C=CC#CC2(OC(O)C3)C1OCOCc1ccccc1
InChIInChI=1S/C31H36O6/c1-24-15-18-31(36-23-34-21-26-13-7-4-8-14-26)29(2)16-9-10-17-30(31,37-27(32)19-29)28(24)35-22-33-20-25-11-5-3-6-12-25/h3-9,11-14,16,24,27-28,32H,15,18-23H2,1-2H3
InChIKeyCBGFMGPQMSROBM-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.96
Rot. Bonds10

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

3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol (PubChem CID 139436981) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol.

Molecular Properties

Compound Name3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
PubChem CID139436981
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
SMILESCC1CCC2(OCOCc3ccccc3)C3(C)C=CC#CC2(OC(O)C3)C1OCOCc1ccccc1
InChIInChI=1S/C31H36O6/c1-24-15-18-31(36-23-34-21-26-13-7-4-8-14-26)29(2)16-9-10-17-30(31,37-27(32)19-29)28(24)35-22-33-20-25-11-5-3-6-12-25/h3-9,11-14,16,24,27-28,32H,15,18-23H2,1-2H3
InChIKeyCBGFMGPQMSROBM-UHFFFAOYSA-N
XLogP4.96
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.96
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'}

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Related Compounds

(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
(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-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 129273287
2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 134466931
(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
CID 70558417
(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
CID 117070838
(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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The IUPAC name of 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol (CID 139436981) is 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol.
What is the SMILES notation for 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The canonical SMILES for 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol is CC1CCC2(OCOCc3ccccc3)C3(C)C=CC#CC2(OC(O)C3)C1OCOCc1ccccc1.
What is the InChIKey of 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
The InChIKey is CBGFMGPQMSROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-24-15-18-31(36-23-34-21-26-13-7-4-8-14-26)29(2)16-9-10-17-30(31,37-27(32)19-29)28(24)35-22-33-20-25-11-5-3-6-12-25/h3-9,11-14,16,24,27-28,32H,15,18-23H2,1-2H3.
What are the key properties of 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol?
3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol has a molecular weight of 504.62 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol is sourced from PubChem (CID 139436981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).