(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol

C20H34O3 — CID 162964065

IUPAC(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@@H]1C2(C)CCC(O2)[C@@]1(C)CC[C@H](O)C(=C)C
InChIInChI=1S/C20H34O3/c1-7-18(4,22)11-9-16-19(5,12-8-15(21)14(2)3)17-10-13-20(16,6)23-17/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17?,18+,19-,20?/m0/s1
InChIKeyANSJXLWNXIMZKF-OATBBGSASA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds8

About (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol

(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol (PubChem CID 162964065) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol
PubChem CID162964065
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@@H]1C2(C)CCC(O2)[C@@]1(C)CC[C@H](O)C(=C)C
InChIInChI=1S/C20H34O3/c1-7-18(4,22)11-9-16-19(5,12-8-15(21)14(2)3)17-10-13-20(16,6)23-17/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17?,18+,19-,20?/m0/s1
InChIKeyANSJXLWNXIMZKF-OATBBGSASA-N
XLogP3.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol?
The IUPAC name of (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol (CID 162964065) is (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol.
What is the SMILES notation for (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol?
The canonical SMILES for (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol is C=C[C@@](C)(O)CC[C@@H]1C2(C)CCC(O2)[C@@]1(C)CC[C@H](O)C(=C)C.
What is the InChIKey of (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol?
The InChIKey is ANSJXLWNXIMZKF-OATBBGSASA-N. The full InChI is InChI=1S/C20H34O3/c1-7-18(4,22)11-9-16-19(5,12-8-15(21)14(2)3)17-10-13-20(16,6)23-17/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17?,18+,19-,20?/m0/s1.
What are the key properties of (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol?
(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol is sourced from PubChem (CID 162964065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).