(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol

C20H34O5 — CID 122187830

IUPAC(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@](C)(O)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)[C@H]1O)C2(C)C
InChIInChI=1S/C20H34O5/c1-10-8-13-12(18(13,3)4)6-7-19(5,24)17(23)14-15(21)11(2)9-20(14,25)16(10)22/h8,11-17,21-25H,6-7,9H2,1-5H3/b10-8+/t11-,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyLLZBUQKJOMLRBO-VQAHFEQQSA-N
MW354.49 g/mol
LogP1.22
Rot. Bonds

About (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol

(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol (PubChem CID 122187830) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol.

Molecular Properties

Compound Name(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol
PubChem CID122187830
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@](C)(O)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)[C@H]1O)C2(C)C
InChIInChI=1S/C20H34O5/c1-10-8-13-12(18(13,3)4)6-7-19(5,24)17(23)14-15(21)11(2)9-20(14,25)16(10)22/h8,11-17,21-25H,6-7,9H2,1-5H3/b10-8+/t11-,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyLLZBUQKJOMLRBO-VQAHFEQQSA-N
XLogP1.22
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol?
The IUPAC name of (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol (CID 122187830) is (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol.
What is the SMILES notation for (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol?
The canonical SMILES for (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol is C/C1=C\[C@@H]2[C@H](CC[C@@](C)(O)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)[C@H]1O)C2(C)C.
What is the InChIKey of (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol?
The InChIKey is LLZBUQKJOMLRBO-VQAHFEQQSA-N. The full InChI is InChI=1S/C20H34O5/c1-10-8-13-12(18(13,3)4)6-7-19(5,24)17(23)14-15(21)11(2)9-20(14,25)16(10)22/h8,11-17,21-25H,6-7,9H2,1-5H3/b10-8+/t11-,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol?
(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol has a molecular weight of 354.49 g/mol, XLogP of 1.22, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol is sourced from PubChem (CID 122187830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).