4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one

C18H30O3 — CID 101113594

IUPAC4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@]2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C18H30O3/c1-12(19)6-7-14-17(4)9-5-8-16(2,3)15(17)13(20)10-18(14)11-21-18/h13-15,20H,5-11H2,1-4H3/t13-,14+,15-,17+,18-/m0/s1
InChIKeyYGWSNBDWWIKCDR-FZMWSMFESA-N
MW294.43 g/mol
LogP3.34
Rot. Bonds3

About 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one

4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one (PubChem CID 101113594) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one
PubChem CID101113594
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@]2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C18H30O3/c1-12(19)6-7-14-17(4)9-5-8-16(2,3)15(17)13(20)10-18(14)11-21-18/h13-15,20H,5-11H2,1-4H3/t13-,14+,15-,17+,18-/m0/s1
InChIKeyYGWSNBDWWIKCDR-FZMWSMFESA-N
XLogP3.34
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?
The IUPAC name of 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one (CID 101113594) is 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?
The canonical SMILES for 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one is CC(=O)CC[C@H]1[C@@]2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?
The InChIKey is YGWSNBDWWIKCDR-FZMWSMFESA-N. The full InChI is InChI=1S/C18H30O3/c1-12(19)6-7-14-17(4)9-5-8-16(2,3)15(17)13(20)10-18(14)11-21-18/h13-15,20H,5-11H2,1-4H3/t13-,14+,15-,17+,18-/m0/s1.
What are the key properties of 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?
4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one has a molecular weight of 294.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,4S,4aS,8aS)-4-hydroxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one is sourced from PubChem (CID 101113594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).