(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol

C20H32O3 — CID 162889096

IUPAC(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
SMILESCC1=C[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O3/c1-14-6-5-7-15(2)12-17-16(20(4)13-22-20)10-11-19(3,23-17)18(21)9-8-14/h6,12,16-18,21H,5,7-11,13H2,1-4H3/b14-6+,15-12?/t16-,17+,18-,19+,20+/m0/s1
InChIKeyFVNDVDDHIZTLES-IBVUOHQQSA-N
MW320.47 g/mol
LogP4.16
Rot. Bonds1

About (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol

(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol (PubChem CID 162889096) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol.

Molecular Properties

Compound Name(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
PubChem CID162889096
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
SMILESCC1=C[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O3/c1-14-6-5-7-15(2)12-17-16(20(4)13-22-20)10-11-19(3,23-17)18(21)9-8-14/h6,12,16-18,21H,5,7-11,13H2,1-4H3/b14-6+,15-12?/t16-,17+,18-,19+,20+/m0/s1
InChIKeyFVNDVDDHIZTLES-IBVUOHQQSA-N
XLogP4.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.16
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,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol with MolForge

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Related Compounds

[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
(2Z,6Z)-3,7,12-trimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-13-ol
CID 90677399
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
CID 71624290
(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 177486035
(1R,2Z,6Z,10S,11R)-3,7,11-trimethyl-11-(4-methylpent-3-enyl)bicyclo[8.1.0]undeca-2,6-diene
CID 171666172
(1R,2R,5E,7E,11E)-2,8,12-trimethyl-5-prop-1-en-2-ylcyclotetradeca-5,7,11-triene-1,2-diol
CID 162859967
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The IUPAC name of (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol (CID 162889096) is (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol.
What is the SMILES notation for (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The canonical SMILES for (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol is CC1=C[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C/CC1.
What is the InChIKey of (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
The InChIKey is FVNDVDDHIZTLES-IBVUOHQQSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-6-5-7-15(2)12-17-16(20(4)13-22-20)10-11-19(3,23-17)18(21)9-8-14/h6,12,16-18,21H,5,7-11,13H2,1-4H3/b14-6+,15-12?/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol?
(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol has a molecular weight of 320.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol is sourced from PubChem (CID 162889096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).