(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one

C20H30O3 — CID 162949054

IUPAC(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-12(2)15-9-17(22)19(4)11-18-20(5,23-18)10-14(21)8-13(3)6-7-16(15)19/h8-9,12,14,16,18,21H,6-7,10-11H2,1-5H3/b13-8+/t14-,16-,18-,19+,20-/m1/s1
InChIKeyZKFQUXJPKUAAGK-YNQXRIFPSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds1

About (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one

(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one (PubChem CID 162949054) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one.

Molecular Properties

Compound Name(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one
PubChem CID162949054
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H30O3/c1-12(2)15-9-17(22)19(4)11-18-20(5,23-18)10-14(21)8-13(3)6-7-16(15)19/h8-9,12,14,16,18,21H,6-7,10-11H2,1-5H3/b13-8+/t14-,16-,18-,19+,20-/m1/s1
InChIKeyZKFQUXJPKUAAGK-YNQXRIFPSA-N
XLogP3.81
TPSA49.83 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 ≤ 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 (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one?
The IUPAC name of (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one (CID 162949054) is (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one.
What is the SMILES notation for (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one?
The canonical SMILES for (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one is C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1.
What is the InChIKey of (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one?
The InChIKey is ZKFQUXJPKUAAGK-YNQXRIFPSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)15-9-17(22)19(4)11-18-20(5,23-18)10-14(21)8-13(3)6-7-16(15)19/h8-9,12,14,16,18,21H,6-7,10-11H2,1-5H3/b13-8+/t14-,16-,18-,19+,20-/m1/s1.
What are the key properties of (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one?
(1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one has a molecular weight of 318.46 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,8E,12R)-7-hydroxy-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-15-one is sourced from PubChem (CID 162949054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).