(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol

C20H26O3 — CID 162851736

IUPAC(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol
SMILESCc1ccc2c3c1CCO[C@]31C[C@H]3C(C)(C)[C@@H](O)CC[C@]23CO1
InChIInChI=1S/C20H26O3/c1-12-4-5-14-17-13(12)7-9-22-20(17)10-15-18(2,3)16(21)6-8-19(14,15)11-23-20/h4-5,15-16,21H,6-11H2,1-3H3/t15-,16-,19-,20-/m0/s1
InChIKeyIMWRMTMGOAEYPG-FVCZOJIISA-N
MW314.43 g/mol
LogP3.19
Rot. Bonds

About (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol

(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol (PubChem CID 162851736) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol.

Molecular Properties

Compound Name(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol
PubChem CID162851736
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol
SMILESCc1ccc2c3c1CCO[C@]31C[C@H]3C(C)(C)[C@@H](O)CC[C@]23CO1
InChIInChI=1S/C20H26O3/c1-12-4-5-14-17-13(12)7-9-22-20(17)10-15-18(2,3)16(21)6-8-19(14,15)11-23-20/h4-5,15-16,21H,6-11H2,1-3H3/t15-,16-,19-,20-/m0/s1
InChIKeyIMWRMTMGOAEYPG-FVCZOJIISA-N
XLogP3.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol?
The IUPAC name of (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol (CID 162851736) is (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol.
What is the SMILES notation for (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol?
The canonical SMILES for (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol is Cc1ccc2c3c1CCO[C@]31C[C@H]3C(C)(C)[C@@H](O)CC[C@]23CO1.
What is the InChIKey of (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol?
The InChIKey is IMWRMTMGOAEYPG-FVCZOJIISA-N. The full InChI is InChI=1S/C20H26O3/c1-12-4-5-14-17-13(12)7-9-22-20(17)10-15-18(2,3)16(21)6-8-19(14,15)11-23-20/h4-5,15-16,21H,6-11H2,1-3H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol?
(1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol has a molecular weight of 314.43 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12R,14S)-5,13,13-trimethyl-9,18-dioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadeca-2(19),3,5-trien-14-ol is sourced from PubChem (CID 162851736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).