(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol

C21H36O3 — CID 71727085

IUPAC(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@H](O)C1
InChIInChI=1S/C21H36O3/c1-15(2)17-9-11-20(4,23-6)14-18(22)13-16(3)7-8-19-21(5,24-19)12-10-17/h9,11,13,15,17-19,22H,7-8,10,12,14H2,1-6H3/b11-9+,16-13+/t17-,18-,19-,20-,21-/m0/s1
InChIKeyHQHLVTSBJKWZJN-GCIKCWJASA-N
MW336.52 g/mol
LogP4.65
Rot. Bonds2

About (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol

(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol (PubChem CID 71727085) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol.

Molecular Properties

Compound Name(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
PubChem CID71727085
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@H](O)C1
InChIInChI=1S/C21H36O3/c1-15(2)17-9-11-20(4,23-6)14-18(22)13-16(3)7-8-19-21(5,24-19)12-10-17/h9,11,13,15,17-19,22H,7-8,10,12,14H2,1-6H3/b11-9+,16-13+/t17-,18-,19-,20-,21-/m0/s1
InChIKeyHQHLVTSBJKWZJN-GCIKCWJASA-N
XLogP4.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
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,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol?
The IUPAC name of (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol (CID 71727085) is (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol.
What is the SMILES notation for (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol?
The canonical SMILES for (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol is CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@H](O)C1.
What is the InChIKey of (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol?
The InChIKey is HQHLVTSBJKWZJN-GCIKCWJASA-N. The full InChI is InChI=1S/C21H36O3/c1-15(2)17-9-11-20(4,23-6)14-18(22)13-16(3)7-8-19-21(5,24-19)12-10-17/h9,11,13,15,17-19,22H,7-8,10,12,14H2,1-6H3/b11-9+,16-13+/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol?
(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol has a molecular weight of 336.52 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol is sourced from PubChem (CID 71727085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).