(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one

C15H24O2 — CID 176514990

IUPAC(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(CO)C(=O)C2
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyIFUIJDXZJFHBTH-ZLDLUXBVSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

About (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one

(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one (PubChem CID 176514990) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one.

Molecular Properties

Compound Name(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
PubChem CID176514990
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(CO)C(=O)C2
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyIFUIJDXZJFHBTH-ZLDLUXBVSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 13970045
12-Hydroxy-chiloscyphone
CID 10243131
rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one
CID 52951743
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 14378403
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CID 74427721
Anadensin
CID 14707350
Rhodocorane K
CID 156017766
Cespitularin F
CID 11120662
Cespitularin G
CID 11130380

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one?
The IUPAC name of (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one (CID 176514990) is (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one.
What is the SMILES notation for (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one?
The canonical SMILES for (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one is CC(C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(CO)C(=O)C2.
What is the InChIKey of (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one?
The InChIKey is IFUIJDXZJFHBTH-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1.
What are the key properties of (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one?
(1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one is sourced from PubChem (CID 176514990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).