(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

C20H30O3 — CID 146684489

IUPAC(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]2C(=O)C2=CC[C@@H](C)[C@](C)(C[C@@H]1O)[C@@H]2C
InChIInChI=1S/C20H30O3/c1-12-7-6-10-20(5)18(23-20)17(22)15-9-8-13(2)19(4,14(15)3)11-16(12)21/h7,9,13-14,16,18,21H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,18+,19+,20+/m1/s1
InChIKeyPCWBJBXZOODNTG-FMDUDUGBSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds

About (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (PubChem CID 146684489) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.

Molecular Properties

Compound Name(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
PubChem CID146684489
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]2C(=O)C2=CC[C@@H](C)[C@](C)(C[C@@H]1O)[C@@H]2C
InChIInChI=1S/C20H30O3/c1-12-7-6-10-20(5)18(23-20)17(22)15-9-8-13(2)19(4,14(15)3)11-16(12)21/h7,9,13-14,16,18,21H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,18+,19+,20+/m1/s1
InChIKeyPCWBJBXZOODNTG-FMDUDUGBSA-N
XLogP3.81
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
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 (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The IUPAC name of (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (CID 146684489) is (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.
What is the SMILES notation for (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The canonical SMILES for (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is C/C1=C\CC[C@]2(C)O[C@H]2C(=O)C2=CC[C@@H](C)[C@](C)(C[C@@H]1O)[C@@H]2C.
What is the InChIKey of (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The InChIKey is PCWBJBXZOODNTG-FMDUDUGBSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-7-6-10-20(5)18(23-20)17(22)15-9-8-13(2)19(4,14(15)3)11-16(12)21/h7,9,13-14,16,18,21H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,18+,19+,20+/m1/s1.
What are the key properties of (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
(3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8E,10S,12S,13R,16S)-10-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is sourced from PubChem (CID 146684489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).