(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

C20H32O2 — CID 100921067

IUPAC(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,13-14,18-19,21H,6-8,11-12H2,1-5H3/b15-10+,16-9+/t18-,19-,20+/m0/s1
InChIKeyYMMVBEODHQISIY-OUDMKVOESA-N
MW304.47 g/mol
LogP4.94
Rot. Bonds1

About (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (PubChem CID 100921067) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.

Molecular Properties

Compound Name(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
PubChem CID100921067
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,13-14,18-19,21H,6-8,11-12H2,1-5H3/b15-10+,16-9+/t18-,19-,20+/m0/s1
InChIKeyYMMVBEODHQISIY-OUDMKVOESA-N
XLogP4.94
TPSA29.46 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'}

Analyze (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The IUPAC name of (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (CID 100921067) is (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.
What is the SMILES notation for (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The canonical SMILES for (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is C/C1=C\CC[C@@](C)(O)[C@@H]2C=C(C(C)C)[C@H](C/C(C)=C/CC1)O2.
What is the InChIKey of (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The InChIKey is YMMVBEODHQISIY-OUDMKVOESA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,13-14,18-19,21H,6-8,11-12H2,1-5H3/b15-10+,16-9+/t18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
(1S,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-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,2R,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is sourced from PubChem (CID 100921067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).