(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol

C25H40O2 — CID 6480208

IUPAC(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4[C@H](/C(CO)=C\C[C@H]3[C@H]12)[C@H](O)C[C@@H]4C
InChIInChI=1S/C25H40O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,16,18-23,26-27H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1
InChIKeyGFUBBDUOFRQHPV-BJZYOKJQSA-N
MW372.59 g/mol
LogP5.36
Rot. Bonds2

About (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol

(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol (PubChem CID 6480208) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol.

Molecular Properties

Compound Name(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol
PubChem CID6480208
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4[C@H](/C(CO)=C\C[C@H]3[C@H]12)[C@H](O)C[C@@H]4C
InChIInChI=1S/C25H40O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,16,18-23,26-27H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1
InChIKeyGFUBBDUOFRQHPV-BJZYOKJQSA-N
XLogP5.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol?
The IUPAC name of (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol (CID 6480208) is (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol.
What is the SMILES notation for (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol?
The canonical SMILES for (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol is C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4[C@H](/C(CO)=C\C[C@H]3[C@H]12)[C@H](O)C[C@@H]4C.
What is the InChIKey of (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol?
The InChIKey is GFUBBDUOFRQHPV-BJZYOKJQSA-N. The full InChI is InChI=1S/C25H40O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,16,18-23,26-27H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1.
What are the key properties of (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol?
(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol has a molecular weight of 372.59 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol is sourced from PubChem (CID 6480208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).