(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol

C20H32O3 — CID 101026880

IUPAC(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol
SMILESC=C[C@@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(CO)[C@@H]3[C@H](O)[C@H]3O[C@]32C1
InChIInChI=1S/C20H32O3/c1-5-17(2)10-7-13-19(4)9-6-8-18(3,12-21)15(19)14(22)16-20(13,11-17)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13-,14+,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyAXSRWSSRKVIZHD-GWFUDMHJSA-N
MW320.47 g/mol
LogP3.30
Rot. Bonds2

About (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol

(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol (PubChem CID 101026880) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol.

Molecular Properties

Compound Name(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol
PubChem CID101026880
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol
SMILESC=C[C@@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(CO)[C@@H]3[C@H](O)[C@H]3O[C@]32C1
InChIInChI=1S/C20H32O3/c1-5-17(2)10-7-13-19(4)9-6-8-18(3,12-21)15(19)14(22)16-20(13,11-17)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13-,14+,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyAXSRWSSRKVIZHD-GWFUDMHJSA-N
XLogP3.30
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol?
The IUPAC name of (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol (CID 101026880) is (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol.
What is the SMILES notation for (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol?
The canonical SMILES for (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol is C=C[C@@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(CO)[C@@H]3[C@H](O)[C@H]3O[C@]32C1.
What is the InChIKey of (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol?
The InChIKey is AXSRWSSRKVIZHD-GWFUDMHJSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-17(2)10-7-13-19(4)9-6-8-18(3,12-21)15(19)14(22)16-20(13,11-17)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13-,14+,15+,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol?
(1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol has a molecular weight of 320.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6S,10R,11R,14S)-14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol is sourced from PubChem (CID 101026880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).