(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one

C17H28O3 — CID 56926297

IUPAC(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESCOC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC
InChIInChI=1S/C17H28O3/c1-12-7-6-9-17(3)15(18)13(8-10-16(12,17)2)11-14(19-4)20-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,16+,17+/m0/s1
InChIKeyIDSAEMFQCPUIHH-JCURWCKSSA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds4

About (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one

(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one (PubChem CID 56926297) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
PubChem CID56926297
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESCOC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC
InChIInChI=1S/C17H28O3/c1-12-7-6-9-17(3)15(18)13(8-10-16(12,17)2)11-14(19-4)20-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,16+,17+/m0/s1
InChIKeyIDSAEMFQCPUIHH-JCURWCKSSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one (CID 56926297) is (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one is COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC.
What is the InChIKey of (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one?
The InChIKey is IDSAEMFQCPUIHH-JCURWCKSSA-N. The full InChI is InChI=1S/C17H28O3/c1-12-7-6-9-17(3)15(18)13(8-10-16(12,17)2)11-14(19-4)20-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,16+,17+/m0/s1.
What are the key properties of (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one?
(4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-2-(2,2-dimethoxyethyl)-4a,5,8a-trimethyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 56926297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).