(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione

C15H24O3 — CID 156581652

IUPAC(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESC[C@H]1CCC(=O)[C@H]2CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H24O3/c1-9-5-6-12(16)10-7-13(17)11(14(2,3)18)8-15(9,10)4/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,15+/m0/s1
InChIKeyDHFKOIHDEUOUQI-MYQWFSQQSA-N
MW252.35 g/mol
LogP2.36
Rot. Bonds1

About (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione

(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (PubChem CID 156581652) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.

Molecular Properties

Compound Name(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
PubChem CID156581652
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESC[C@H]1CCC(=O)[C@H]2CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H24O3/c1-9-5-6-12(16)10-7-13(17)11(14(2,3)18)8-15(9,10)4/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,15+/m0/s1
InChIKeyDHFKOIHDEUOUQI-MYQWFSQQSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The IUPAC name of (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (CID 156581652) is (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.
What is the SMILES notation for (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The canonical SMILES for (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is C[C@H]1CCC(=O)[C@H]2CC(=O)[C@H](C(C)(C)O)C[C@@]21C.
What is the InChIKey of (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The InChIKey is DHFKOIHDEUOUQI-MYQWFSQQSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-6-12(16)10-7-13(17)11(14(2,3)18)8-15(9,10)4/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,15+/m0/s1.
What are the key properties of (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
(4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione has a molecular weight of 252.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is sourced from PubChem (CID 156581652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).