1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one

C15H24O4 — CID 10683341

IUPAC1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one
SMILESC[C@H]1CCC=C2CC[C@H](C(=O)C(O)(CO)CO)[C@@]21C
InChIInChI=1S/C15H24O4/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(18)15(19,8-16)9-17/h5,10,12,16-17,19H,3-4,6-9H2,1-2H3/t10-,12+,14+/m0/s1
InChIKeyIWSFCPGVRQUTNQ-ZKYQVNSYSA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds4

About 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one

1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one (PubChem CID 10683341) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one
PubChem CID10683341
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one
SMILESC[C@H]1CCC=C2CC[C@H](C(=O)C(O)(CO)CO)[C@@]21C
InChIInChI=1S/C15H24O4/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(18)15(19,8-16)9-17/h5,10,12,16-17,19H,3-4,6-9H2,1-2H3/t10-,12+,14+/m0/s1
InChIKeyIWSFCPGVRQUTNQ-ZKYQVNSYSA-N
XLogP1.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one with MolForge

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Related Compounds

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(-)-gracilistone C
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(+)-gracilistone C
CID 156021380
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Cimifoetidanol A
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Cimifoetidanol B
CID 118714761
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CID 139588364
1,2,4-trihydroxy-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one
CID 10787423

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one?
The IUPAC name of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one (CID 10683341) is 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one.
What is the SMILES notation for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one?
The canonical SMILES for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one is C[C@H]1CCC=C2CC[C@H](C(=O)C(O)(CO)CO)[C@@]21C.
What is the InChIKey of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one?
The InChIKey is IWSFCPGVRQUTNQ-ZKYQVNSYSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-4-3-5-11-6-7-12(14(10,11)2)13(18)15(19,8-16)9-17/h5,10,12,16-17,19H,3-4,6-9H2,1-2H3/t10-,12+,14+/m0/s1.
What are the key properties of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one?
1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2,3-dihydroxy-2-(hydroxymethyl)propan-1-one is sourced from PubChem (CID 10683341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).