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

C20H30O3 — CID 139588850

IUPAC(3S,5S,8Z,12S,13R,16S)-16-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)(CC1)[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-13-7-6-11-19(4)17(23-19)16(21)15-9-8-14(2)18(3,12-10-13)20(15,5)22/h7,9,14,17,22H,6,8,10-12H2,1-5H3/b13-7+/t14-,17-,18+,19+,20-/m1/s1
InChIKeyMLDXYOSNGPZNQW-YIOCIIRISA-N
MW318.46 g/mol
LogP3.96
Rot. Bonds

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

(3S,5S,8Z,12S,13R,16S)-16-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (PubChem CID 139588850) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,5S,8Z,12S,13R,16S)-16-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(3S,5S,8Z,12S,13R,16S)-16-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
PubChem CID139588850
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,5S,8Z,12S,13R,16S)-16-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)(CC1)[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-13-7-6-11-19(4)17(23-19)16(21)15-9-8-14(2)18(3,12-10-13)20(15,5)22/h7,9,14,17,22H,6,8,10-12H2,1-5H3/b13-7+/t14-,17-,18+,19+,20-/m1/s1
InChIKeyMLDXYOSNGPZNQW-YIOCIIRISA-N
XLogP3.96
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 ≤ 53.96
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 (3S,5S,8Z,12S,13R,16S)-16-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 (3S,5S,8Z,12S,13R,16S)-16-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 (3S,5S,8Z,12S,13R,16S)-16-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (CID 139588850) is (3S,5S,8Z,12S,13R,16S)-16-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 (3S,5S,8Z,12S,13R,16S)-16-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 (3S,5S,8Z,12S,13R,16S)-16-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)(CC1)[C@]2(C)O.
What is the InChIKey of (3S,5S,8Z,12S,13R,16S)-16-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The InChIKey is MLDXYOSNGPZNQW-YIOCIIRISA-N. The full InChI is InChI=1S/C20H30O3/c1-13-7-6-11-19(4)17(23-19)16(21)15-9-8-14(2)18(3,12-10-13)20(15,5)22/h7,9,14,17,22H,6,8,10-12H2,1-5H3/b13-7+/t14-,17-,18+,19+,20-/m1/s1.
What are the key properties of (3S,5S,8Z,12S,13R,16S)-16-hydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
(3S,5S,8Z,12S,13R,16S)-16-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 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8Z,12S,13R,16S)-16-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 139588850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).