(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol

C21H28O3S — CID 10546467

IUPAC(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol
SMILESCC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@H](O)CCC(C)(C)[C@@H]2C=C1
InChIInChI=1S/C21H28O3S/c1-15-10-11-18-20(2,3)13-12-19(22)21(18,4)17(15)14-25(23,24)16-8-6-5-7-9-16/h5-11,18-19,22H,12-14H2,1-4H3/t18-,19+,21+/m0/s1
InChIKeyCAHOHLXPGPSQPQ-QKNQBKEWSA-N
MW360.52 g/mol
LogP4.15
Rot. Bonds3

About (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol

(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol (PubChem CID 10546467) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol
PubChem CID10546467
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol
SMILESCC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@H](O)CCC(C)(C)[C@@H]2C=C1
InChIInChI=1S/C21H28O3S/c1-15-10-11-18-20(2,3)13-12-19(22)21(18,4)17(15)14-25(23,24)16-8-6-5-7-9-16/h5-11,18-19,22H,12-14H2,1-4H3/t18-,19+,21+/m0/s1
InChIKeyCAHOHLXPGPSQPQ-QKNQBKEWSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol?
The IUPAC name of (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol (CID 10546467) is (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol?
The canonical SMILES for (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol is CC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@H](O)CCC(C)(C)[C@@H]2C=C1.
What is the InChIKey of (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol?
The InChIKey is CAHOHLXPGPSQPQ-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H28O3S/c1-15-10-11-18-20(2,3)13-12-19(22)21(18,4)17(15)14-25(23,24)16-8-6-5-7-9-16/h5-11,18-19,22H,12-14H2,1-4H3/t18-,19+,21+/m0/s1.
What are the key properties of (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol?
(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol has a molecular weight of 360.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 10546467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).