(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

C20H30O3 — CID 11551473

IUPAC(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
SMILESC/C1=C\[C@@H](O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18+,19-/m1/s1
InChIKeyNBRFECPRHLGZRE-PTKMSILFSA-N
MW318.46 g/mol
LogP4.33
Rot. Bonds1

About (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one (PubChem CID 11551473) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one.

Molecular Properties

Compound Name(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
PubChem CID11551473
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
SMILESC/C1=C\[C@@H](O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18+,19-/m1/s1
InChIKeyNBRFECPRHLGZRE-PTKMSILFSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The IUPAC name of (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one (CID 11551473) is (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one.
What is the SMILES notation for (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The canonical SMILES for (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one is C/C1=C\[C@@H](O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The InChIKey is NBRFECPRHLGZRE-PTKMSILFSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18+,19-/m1/s1.
What are the key properties of (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
(3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one has a molecular weight of 318.46 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one is sourced from PubChem (CID 11551473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).