(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one

C15H24O4 — CID 162902476

IUPAC(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@@H](CO)[C@@]3(C)O[C@H]3C(=O)[C@@H]12
InChIInChI=1S/C15H24O4/c1-13(2)9(17)5-6-14(3)8(7-16)15(4)12(19-15)10(18)11(13)14/h8-9,11-12,16-17H,5-7H2,1-4H3/t8-,9+,11+,12+,14+,15-/m1/s1
InChIKeyYPCORLCLAAQRFS-ORRDOLAHSA-N
MW268.35 g/mol
LogP1.14
Rot. Bonds1

About (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one

(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one (PubChem CID 162902476) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
PubChem CID162902476
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@@H](CO)[C@@]3(C)O[C@H]3C(=O)[C@@H]12
InChIInChI=1S/C15H24O4/c1-13(2)9(17)5-6-14(3)8(7-16)15(4)12(19-15)10(18)11(13)14/h8-9,11-12,16-17H,5-7H2,1-4H3/t8-,9+,11+,12+,14+,15-/m1/s1
InChIKeyYPCORLCLAAQRFS-ORRDOLAHSA-N
XLogP1.14
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one?
The IUPAC name of (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one (CID 162902476) is (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one?
The canonical SMILES for (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one is CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H](CO)[C@@]3(C)O[C@H]3C(=O)[C@@H]12.
What is the InChIKey of (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one?
The InChIKey is YPCORLCLAAQRFS-ORRDOLAHSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)9(17)5-6-14(3)8(7-16)15(4)12(19-15)10(18)11(13)14/h8-9,11-12,16-17H,5-7H2,1-4H3/t8-,9+,11+,12+,14+,15-/m1/s1.
What are the key properties of (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one?
(1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aR,4S,6aS,7S,7aR)-4-hydroxy-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 162902476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).