(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol

C20H32O2 — CID 23424635

IUPAC(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,19-,20-/m0/s1
InChIKeyNPSBLVCLWPSNIZ-XHQPGYRNSA-N
MW304.47 g/mol
LogP4.94
Rot. Bonds1

About (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol

(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol (PubChem CID 23424635) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol.

Molecular Properties

Compound Name(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol
PubChem CID23424635
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,19-,20-/m0/s1
InChIKeyNPSBLVCLWPSNIZ-XHQPGYRNSA-N
XLogP4.94
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol with MolForge

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Related Compounds

[(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol
CID 53495361
Knightol
CID 44480981
Asperdiol
CID 5358793
(1R,2E,6S,8S,10S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-10-ol
CID 11844358
(1R,4e,6s,7r,10e,14r)-6-hydroxy-10,14-dimethyl-7-(1-methylethenyl)-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-methanol
CID 21582588
[(1S,4S,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155526464
[(1S,4E,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol
CID 155536410
[(1S,4R,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155557334
2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-en-1-ol
CID 155561014
(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-1-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-2-ol
CID 168269965
(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
CID 10064750
(1S,4R,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
CID 10471391

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol?
The IUPAC name of (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol (CID 23424635) is (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol.
What is the SMILES notation for (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol?
The canonical SMILES for (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol is C/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol?
The InChIKey is NPSBLVCLWPSNIZ-XHQPGYRNSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,19-,20-/m0/s1.
What are the key properties of (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol?
(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol has a molecular weight of 304.47 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol is sourced from PubChem (CID 23424635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).