(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one

C20H28O2 — CID 25215560

IUPAC(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21
InChIInChI=1S/C20H28O2/c1-12(2)19(21)9-7-13(3)16-8-6-14(4)17-11-20(22)15(5)10-18(16)17/h10-11,13-14,16,22H,1,6-9H2,2-5H3/t13-,14-,16+/m0/s1
InChIKeyBYQJYMGWLBSQCY-OFQRWUPVSA-N
MW300.44 g/mol
LogP5.24
Rot. Bonds5

About (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one

(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one (PubChem CID 25215560) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one
PubChem CID25215560
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21
InChIInChI=1S/C20H28O2/c1-12(2)19(21)9-7-13(3)16-8-6-14(4)17-11-20(22)15(5)10-18(16)17/h10-11,13-14,16,22H,1,6-9H2,2-5H3/t13-,14-,16+/m0/s1
InChIKeyBYQJYMGWLBSQCY-OFQRWUPVSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one?
The IUPAC name of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one (CID 25215560) is (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one.
What is the SMILES notation for (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one?
The canonical SMILES for (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one is C=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21.
What is the InChIKey of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one?
The InChIKey is BYQJYMGWLBSQCY-OFQRWUPVSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)19(21)9-7-13(3)16-8-6-14(4)17-11-20(22)15(5)10-18(16)17/h10-11,13-14,16,22H,1,6-9H2,2-5H3/t13-,14-,16+/m0/s1.
What are the key properties of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one?
(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one has a molecular weight of 300.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one is sourced from PubChem (CID 25215560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).