(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one

C22H32O2S — CID 11792893

IUPAC(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
SMILESCCCCCCC[C@H]1OC2(CCCCC2)C(=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H32O2S/c1-2-3-4-5-10-15-19-20(25-18-13-8-6-9-14-18)21(23)22(24-19)16-11-7-12-17-22/h6,8-9,13-14,19-20H,2-5,7,10-12,15-17H2,1H3/t19-,20-/m1/s1
InChIKeySMHHIWYAZCBDOQ-WOJBJXKFSA-N
MW360.56 g/mol
LogP6.18
Rot. Bonds8

About (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one

(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one (PubChem CID 11792893) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
PubChem CID11792893
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
SMILESCCCCCCC[C@H]1OC2(CCCCC2)C(=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H32O2S/c1-2-3-4-5-10-15-19-20(25-18-13-8-6-9-14-18)21(23)22(24-19)16-11-7-12-17-22/h6,8-9,13-14,19-20H,2-5,7,10-12,15-17H2,1H3/t19-,20-/m1/s1
InChIKeySMHHIWYAZCBDOQ-WOJBJXKFSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
2-pentyl-1-oxaspiro[4.5]decan-4-one
CID 85132434
[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene
CID 102121474
2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
1-[(E)-1-phenylsulfanyldodec-1-en-2-yl]cyclohexan-1-ol
CID 134934708
3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690
(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
CID 100946593
(1-octylcyclopropyl)sulfanylbenzene
CID 12950451
1-(1-phenylcyclohexyl)octan-1-amine
CID 63417810
(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
CID 11282480
5-butyl-5-ethyl-4-phenylsulfanyloxolan-2-one
CID 13056778
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 70920985

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The IUPAC name of (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one (CID 11792893) is (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The canonical SMILES for (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one is CCCCCCC[C@H]1OC2(CCCCC2)C(=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
The InChIKey is SMHHIWYAZCBDOQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H32O2S/c1-2-3-4-5-10-15-19-20(25-18-13-8-6-9-14-18)21(23)22(24-19)16-11-7-12-17-22/h6,8-9,13-14,19-20H,2-5,7,10-12,15-17H2,1H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one?
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one has a molecular weight of 360.56 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one is sourced from PubChem (CID 11792893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).