(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one

C14H20O4 — CID 162920584

IUPAC(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
SMILESCC(=O)[C@H]1C(=O)CC[C@]23O[C@H]2[C@@H](O)C[C@H](C)[C@@]13C
InChIInChI=1S/C14H20O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,10-12,17H,4-6H2,1-3H3/t7-,10-,11-,12-,13-,14-/m0/s1
InChIKeyDCQOYCOHCRMNKO-OLRRUHQASA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds1

About (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one

(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one (PubChem CID 162920584) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one.

Molecular Properties

Compound Name(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
PubChem CID162920584
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
SMILESCC(=O)[C@H]1C(=O)CC[C@]23O[C@H]2[C@@H](O)C[C@H](C)[C@@]13C
InChIInChI=1S/C14H20O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,10-12,17H,4-6H2,1-3H3/t7-,10-,11-,12-,13-,14-/m0/s1
InChIKeyDCQOYCOHCRMNKO-OLRRUHQASA-N
XLogP1.10
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The IUPAC name of (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one (CID 162920584) is (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one.
What is the SMILES notation for (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The canonical SMILES for (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one is CC(=O)[C@H]1C(=O)CC[C@]23O[C@H]2[C@@H](O)C[C@H](C)[C@@]13C.
What is the InChIKey of (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
The InChIKey is DCQOYCOHCRMNKO-OLRRUHQASA-N. The full InChI is InChI=1S/C14H20O4/c1-7-6-10(17)12-14(18-12)5-4-9(16)11(8(2)15)13(7,14)3/h7,10-12,17H,4-6H2,1-3H3/t7-,10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one?
(1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one has a molecular weight of 252.31 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,4S,4aS,5S,8aR)-5-acetyl-2-hydroxy-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one is sourced from PubChem (CID 162920584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).