(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C21H28O4S — CID 10547564

IUPAC(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]12
InChIInChI=1S/C21H28O4S/c1-3-4-5-6-7-11-14-16-17-18(19(22)24-16)25-20(23)21(17,2)26-15-12-9-8-10-13-15/h8-10,12-13,16-18H,3-7,11,14H2,1-2H3/t16-,17+,18+,21+/m0/s1
InChIKeyGUTWJCRANMODNI-XKGFGPFHSA-N
MW376.52 g/mol
LogP4.76
Rot. Bonds9

About (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 10547564) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID10547564
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]12
InChIInChI=1S/C21H28O4S/c1-3-4-5-6-7-11-14-16-17-18(19(22)24-16)25-20(23)21(17,2)26-15-12-9-8-10-13-15/h8-10,12-13,16-18H,3-7,11,14H2,1-2H3/t16-,17+,18+,21+/m0/s1
InChIKeyGUTWJCRANMODNI-XKGFGPFHSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]-4-demethylene
CID 91752690
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 10547564) is (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCC[C@@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]12.
What is the InChIKey of (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is GUTWJCRANMODNI-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H28O4S/c1-3-4-5-6-7-11-14-16-17-18(19(22)24-16)25-20(23)21(17,2)26-15-12-9-8-10-13-15/h8-10,12-13,16-18H,3-7,11,14H2,1-2H3/t16-,17+,18+,21+/m0/s1.
What are the key properties of (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 376.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10547564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).