(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

C20H28O3 — CID 95224744

IUPAC(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC=C1C2=C[C@H](O)[C@@H](C)[C@@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-12-7-6-9-20(5)18(23-20)17(22)15-11-16(21)14(3)19(4,10-8-12)13(15)2/h7,11,14,16,18,21H,2,6,8-10H2,1,3-5H3/b12-7+/t14-,16+,18-,19+,20-/m1/s1
InChIKeyVHPDNWQKZMURPV-VSMIHSCYSA-N
MW316.44 g/mol
LogP3.73
Rot. Bonds

About (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (PubChem CID 95224744) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.

Molecular Properties

Compound Name(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
PubChem CID95224744
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC=C1C2=C[C@H](O)[C@@H](C)[C@@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-12-7-6-9-20(5)18(23-20)17(22)15-11-16(21)14(3)19(4,10-8-12)13(15)2/h7,11,14,16,18,21H,2,6,8-10H2,1,3-5H3/b12-7+/t14-,16+,18-,19+,20-/m1/s1
InChIKeyVHPDNWQKZMURPV-VSMIHSCYSA-N
XLogP3.73
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The IUPAC name of (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (CID 95224744) is (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.
What is the SMILES notation for (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The canonical SMILES for (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is C=C1C2=C[C@H](O)[C@@H](C)[C@@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The InChIKey is VHPDNWQKZMURPV-VSMIHSCYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-7-6-9-20(5)18(23-20)17(22)15-11-16(21)14(3)19(4,10-8-12)13(15)2/h7,11,14,16,18,21H,2,6,8-10H2,1,3-5H3/b12-7+/t14-,16+,18-,19+,20-/m1/s1.
What are the key properties of (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is sourced from PubChem (CID 95224744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).