(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene

C17H24OS — CID 54752033

IUPAC(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
SMILESCCC[C@H]1SCC[C@H]2c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C17H24OS/c1-3-4-17-16-7-5-12-11-13(18-2)6-8-14(12)15(16)9-10-19-17/h6,8,11,15-17H,3-5,7,9-10H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyWQIDLWDZPCKWOR-YESZJQIVSA-N
MW276.44 g/mol
LogP4.65
Rot. Bonds3

About (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene

(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene (PubChem CID 54752033) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene.

Molecular Properties

Compound Name(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
PubChem CID54752033
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
SMILESCCC[C@H]1SCC[C@H]2c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C17H24OS/c1-3-4-17-16-7-5-12-11-13(18-2)6-8-14(12)15(16)9-10-19-17/h6,8,11,15-17H,3-5,7,9-10H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyWQIDLWDZPCKWOR-YESZJQIVSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 163052602
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[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
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(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The IUPAC name of (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene (CID 54752033) is (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene.
What is the SMILES notation for (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The canonical SMILES for (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene is CCC[C@H]1SCC[C@H]2c3ccc(OC)cc3CC[C@H]12.
What is the InChIKey of (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The InChIKey is WQIDLWDZPCKWOR-YESZJQIVSA-N. The full InChI is InChI=1S/C17H24OS/c1-3-4-17-16-7-5-12-11-13(18-2)6-8-14(12)15(16)9-10-19-17/h6,8,11,15-17H,3-5,7,9-10H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene has a molecular weight of 276.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene is sourced from PubChem (CID 54752033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).