(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one

C18H28O2 — CID 10869558

IUPAC(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one
SMILESCC(=O)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C18H28O2/c1-12-7-6-8-16-17(4,10-9-13(2)19)14(3)15(20)11-18(12,16)5/h7,14,16H,6,8-11H2,1-5H3/t14-,16-,17+,18+/m1/s1
InChIKeyOSIYMCKPLHVCAP-BGTYHANMSA-N
MW276.42 g/mol
LogP4.33
Rot. Bonds3

About (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one

(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one (PubChem CID 10869558) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one
PubChem CID10869558
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one
SMILESCC(=O)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C18H28O2/c1-12-7-6-8-16-17(4,10-9-13(2)19)14(3)15(20)11-18(12,16)5/h7,14,16H,6,8-11H2,1-5H3/t14-,16-,17+,18+/m1/s1
InChIKeyOSIYMCKPLHVCAP-BGTYHANMSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one (CID 10869558) is (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one is CC(=O)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one?
The InChIKey is OSIYMCKPLHVCAP-BGTYHANMSA-N. The full InChI is InChI=1S/C18H28O2/c1-12-7-6-8-16-17(4,10-9-13(2)19)14(3)15(20)11-18(12,16)5/h7,14,16H,6,8-11H2,1-5H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one?
(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one has a molecular weight of 276.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10869558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).