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

C20H32O3 — CID 163187687

IUPAC(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
SMILESC/C1=C\CC[C@](C)(O)[C@H]2C[C@H]([C@]3(C)CO3)[C@H](C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-17-16(20(4)13-22-20)12-18(23-17)19(3,21)10-6-9-14/h8-9,16-18,21H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17-,18+,19-,20-/m0/s1
InChIKeyCUMXILZMQFRPNI-QQIVVAOHSA-N
MW320.47 g/mol
LogP4.16
Rot. Bonds1

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

(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol (PubChem CID 163187687) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol.

Molecular Properties

Compound Name(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
PubChem CID163187687
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
SMILESC/C1=C\CC[C@](C)(O)[C@H]2C[C@H]([C@]3(C)CO3)[C@H](C/C(C)=C/CC1)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-17-16(20(4)13-22-20)12-18(23-17)19(3,21)10-6-9-14/h8-9,16-18,21H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17-,18+,19-,20-/m0/s1
InChIKeyCUMXILZMQFRPNI-QQIVVAOHSA-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,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol?
The IUPAC name of (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol (CID 163187687) is (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol.
What is the SMILES notation for (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol?
The canonical SMILES for (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol is C/C1=C\CC[C@](C)(O)[C@H]2C[C@H]([C@]3(C)CO3)[C@H](C/C(C)=C/CC1)O2.
What is the InChIKey of (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol?
The InChIKey is CUMXILZMQFRPNI-QQIVVAOHSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-7-5-8-15(2)11-17-16(20(4)13-22-20)12-18(23-17)19(3,21)10-6-9-14/h8-9,16-18,21H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol?
(1R,2S,5E,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]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,9E,12S,13S)-2,6,10-trimethyl-13-[(2R)-2-methyloxiran-2-yl]-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol is sourced from PubChem (CID 163187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).