(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol

C21H36O3 — CID 73349054

IUPAC(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol
SMILESCO[C@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C21H36O3/c1-15(2)17-10-9-16(3)8-7-12-21(5)19(24-21)18(22)14-20(4,23-6)13-11-17/h8,11,13,15,17-19,22H,7,9-10,12,14H2,1-6H3/b13-11+,16-8-/t17-,18-,19-,20-,21+/m1/s1
InChIKeyTWRIPAVLXRTSCN-HTEFKWDWSA-N
MW336.52 g/mol
LogP4.65
Rot. Bonds2

About (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol

(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol (PubChem CID 73349054) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol.

Molecular Properties

Compound Name(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol
PubChem CID73349054
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol
SMILESCO[C@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C21H36O3/c1-15(2)17-10-9-16(3)8-7-12-21(5)19(24-21)18(22)14-20(4,23-6)13-11-17/h8,11,13,15,17-19,22H,7,9-10,12,14H2,1-6H3/b13-11+,16-8-/t17-,18-,19-,20-,21+/m1/s1
InChIKeyTWRIPAVLXRTSCN-HTEFKWDWSA-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 (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol?
The IUPAC name of (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol (CID 73349054) is (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol.
What is the SMILES notation for (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol?
The canonical SMILES for (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol is CO[C@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@@H]2[C@H](O)C1.
What is the InChIKey of (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol?
The InChIKey is TWRIPAVLXRTSCN-HTEFKWDWSA-N. The full InChI is InChI=1S/C21H36O3/c1-15(2)17-10-9-16(3)8-7-12-21(5)19(24-21)18(22)14-20(4,23-6)13-11-17/h8,11,13,15,17-19,22H,7,9-10,12,14H2,1-6H3/b13-11+,16-8-/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol?
(1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-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 (1R,2R,4S,5E,7S,10Z,14S)-4-methoxy-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2-ol is sourced from PubChem (CID 73349054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).