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

C15H24O2 — CID 156581651

IUPAC(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12H,5-8H2,1-4H3/t10-,11-,12+,15+/m0/s1
InChIKeyRORXDJQKHFUGBV-UUIJZJDISA-N
MW236.35 g/mol
LogP3.24
Rot. Bonds1

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

(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (PubChem CID 156581651) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.

Molecular Properties

Compound Name(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
PubChem CID156581651
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12H,5-8H2,1-4H3/t10-,11-,12+,15+/m0/s1
InChIKeyRORXDJQKHFUGBV-UUIJZJDISA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-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)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The IUPAC name of (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (CID 156581651) is (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.
What is the SMILES notation for (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The canonical SMILES for (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is CC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C.
What is the InChIKey of (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The InChIKey is RORXDJQKHFUGBV-UUIJZJDISA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12H,5-8H2,1-4H3/t10-,11-,12+,15+/m0/s1.
What are the key properties of (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione has a molecular weight of 236.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is sourced from PubChem (CID 156581651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).