(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one

C20H32O4 — CID 10314975

IUPAC(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@@H](C(C)CC(=O)CC(C)C)C[C@@]12OO
InChIInChI=1S/C20H32O4/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,11-16)24-23/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14?,16-,19-,20-/m1/s1
InChIKeyNSYIWDWDFMSPJJ-VWZLZXLISA-N
MW336.47 g/mol
LogP4.58
Rot. Bonds6

About (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one

(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 10314975) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID10314975
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@@H](C(C)CC(=O)CC(C)C)C[C@@]12OO
InChIInChI=1S/C20H32O4/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,11-16)24-23/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14?,16-,19-,20-/m1/s1
InChIKeyNSYIWDWDFMSPJJ-VWZLZXLISA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 10314975) is (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one is CC1=CC(=O)C[C@@]2(C)CC[C@@H](C(C)CC(=O)CC(C)C)C[C@@]12OO.
What is the InChIKey of (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is NSYIWDWDFMSPJJ-VWZLZXLISA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,11-16)24-23/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14?,16-,19-,20-/m1/s1.
What are the key properties of (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 336.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10314975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).