(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one

C16H22O3 — CID 66557280

IUPAC(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
SMILESO=C1C=C[C@]23OCCC[C@@]2(CCCO)CCCC3=C1
InChIInChI=1S/C16H22O3/c17-10-2-7-15-6-1-4-13-12-14(18)5-9-16(13,15)19-11-3-8-15/h5,9,12,17H,1-4,6-8,10-11H2/t15-,16+/m0/s1
InChIKeyQGJCCPPUYLMRLI-JKSUJKDBSA-N
MW262.35 g/mol
LogP2.54
Rot. Bonds3

About (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one

(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one (PubChem CID 66557280) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one.

Molecular Properties

Compound Name(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
PubChem CID66557280
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one
SMILESO=C1C=C[C@]23OCCC[C@@]2(CCCO)CCCC3=C1
InChIInChI=1S/C16H22O3/c17-10-2-7-15-6-1-4-13-12-14(18)5-9-16(13,15)19-11-3-8-15/h5,9,12,17H,1-4,6-8,10-11H2/t15-,16+/m0/s1
InChIKeyQGJCCPPUYLMRLI-JKSUJKDBSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The IUPAC name of (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one (CID 66557280) is (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one.
What is the SMILES notation for (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The canonical SMILES for (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one is O=C1C=C[C@]23OCCC[C@@]2(CCCO)CCCC3=C1.
What is the InChIKey of (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
The InChIKey is QGJCCPPUYLMRLI-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22O3/c17-10-2-7-15-6-1-4-13-12-14(18)5-9-16(13,15)19-11-3-8-15/h5,9,12,17H,1-4,6-8,10-11H2/t15-,16+/m0/s1.
What are the key properties of (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one?
(4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one has a molecular weight of 262.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS)-4a-(3-hydroxypropyl)-2,3,4,5,6,7-hexahydrobenzo[i]chromen-9-one is sourced from PubChem (CID 66557280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).