(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

C20H32O3 — CID 15275934

IUPAC(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESC/C1=C\CCC(C)(O)C2C=C(C(C)(C)O)C(C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3/b14-10+,15-9+
InChIKeyYMMMNSPQHCJJNL-WEIBIQTGSA-N
MW320.47 g/mol
LogP4.06
Rot. Bonds1

About (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (PubChem CID 15275934) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.

Molecular Properties

Compound Name(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
PubChem CID15275934
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESC/C1=C\CCC(C)(O)C2C=C(C(C)(C)O)C(C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3/b14-10+,15-9+
InChIKeyYMMMNSPQHCJJNL-WEIBIQTGSA-N
XLogP4.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Cyclolobatriene
CID 56951444
(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
(1R,2E,6S,8S,9S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-9-ol
CID 11844357
(1R,2E,6S,8S,11E,14S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-14-ol
CID 11844490
(6E,10S,11S,14E,15aS)-10-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-ol
CID 24950832
Laevigatol B
CID 52920791
(6E,10R,11S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-10,11-diol
CID 21630021
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
(1R,2S,5E,9E,12S)-2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
CID 14138034
sarcophytol W
CID 155566779
CID 162869435
CID 162869435
(3R,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10702711

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The IUPAC name of (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (CID 15275934) is (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.
What is the SMILES notation for (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The canonical SMILES for (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is C/C1=C\CCC(C)(O)C2C=C(C(C)(C)O)C(C/C(C)=C/CC1)O2.
What is the InChIKey of (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The InChIKey is YMMMNSPQHCJJNL-WEIBIQTGSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3/b14-10+,15-9+.
What are the key properties of (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
(5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol has a molecular weight of 320.47 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is sourced from PubChem (CID 15275934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).