(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol

C17H22O3S — CID 102058090

IUPAC(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
SMILESC=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C17H22O3S/c1-13-10-11-16(15-9-5-6-12-17(13,15)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,1,5-6,9-12H2/t15-,16+,17-/m1/s1
InChIKeyYXZVVWKWMJJCHX-IXDOHACOSA-N
MW306.43 g/mol
LogP3.10
Rot. Bonds2

About (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol

(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol (PubChem CID 102058090) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
PubChem CID102058090
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol
SMILESC=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C17H22O3S/c1-13-10-11-16(15-9-5-6-12-17(13,15)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,1,5-6,9-12H2/t15-,16+,17-/m1/s1
InChIKeyYXZVVWKWMJJCHX-IXDOHACOSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol?
The IUPAC name of (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol (CID 102058090) is (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol.
What is the SMILES notation for (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol?
The canonical SMILES for (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol is C=C1CC[C@H](S(=O)(=O)c2ccccc2)[C@H]2CCCC[C@@]12O.
What is the InChIKey of (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol?
The InChIKey is YXZVVWKWMJJCHX-IXDOHACOSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13-10-11-16(15-9-5-6-12-17(13,15)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8,15-16,18H,1,5-6,9-12H2/t15-,16+,17-/m1/s1.
What are the key properties of (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol?
(4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol has a molecular weight of 306.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aS)-8-(benzenesulfonyl)-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-4a-ol is sourced from PubChem (CID 102058090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).