(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

C24H26O3S — CID 127041811

IUPAC(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C24H26O3S/c1-17(2)23-10-8-20(24(23)13-11-21(25)12-14-24)16-28(26,27)22-9-7-18-5-3-4-6-19(18)15-22/h3-7,9-11,13,15,17,20H,8,12,14,16H2,1-2H3/t20-,24+/m1/s1
InChIKeyPUJMQAPTJYSHAS-YKSBVNFPSA-N
MW394.54 g/mol
LogP5.12
Rot. Bonds4

About (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 127041811) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
PubChem CID127041811
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C24H26O3S/c1-17(2)23-10-8-20(24(23)13-11-21(25)12-14-24)16-28(26,27)22-9-7-18-5-3-4-6-19(18)15-22/h3-7,9-11,13,15,17,20H,8,12,14,16H2,1-2H3/t20-,24+/m1/s1
InChIKeyPUJMQAPTJYSHAS-YKSBVNFPSA-N
XLogP5.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (CID 127041811) is (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is CC(C)C1=CC[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is PUJMQAPTJYSHAS-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26O3S/c1-17(2)23-10-8-20(24(23)13-11-21(25)12-14-24)16-28(26,27)22-9-7-18-5-3-4-6-19(18)15-22/h3-7,9-11,13,15,17,20H,8,12,14,16H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 394.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127041811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).