(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O3 — CID 163049528

IUPAC(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)[C@H](O)CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21
InChIInChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1
InChIKeyDTEVOGHFLLMVSL-DSWGTCOTSA-N
MW322.49 g/mol
LogP3.83
Rot. Bonds4

About (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 163049528) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID163049528
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)[C@H](O)CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21
InChIInChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1
InChIKeyDTEVOGHFLLMVSL-DSWGTCOTSA-N
XLogP3.83
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.83
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,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol with MolForge

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Related Compounds

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Pacificin E
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[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
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[5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 16744319
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(1S,2S,5S,7R,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 162876257
(1S,2S,5S,7S,10S,11S)-10-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163049414

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 163049528) is (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is C=C(C)[C@H](O)CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is DTEVOGHFLLMVSL-DSWGTCOTSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 163049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).