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

C26H38O4S — CID 10551373

IUPAC(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]21
InChIInChI=1S/C26H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22-23(24(27)29-21)30-25(28)26(22,2)31-20-17-14-13-15-18-20/h13-15,17-18,21-23H,3-12,16,19H2,1-2H3/t21-,22+,23+,26-/m1/s1
InChIKeyJLSITWQFLVDDEF-QTZVNIFKSA-N
MW446.65 g/mol
LogP6.71
Rot. Bonds14

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

(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 10551373) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID10551373
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Name(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]21
InChIInChI=1S/C26H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22-23(24(27)29-21)30-25(28)26(22,2)31-20-17-14-13-15-18-20/h13-15,17-18,21-23H,3-12,16,19H2,1-2H3/t21-,22+,23+,26-/m1/s1
InChIKeyJLSITWQFLVDDEF-QTZVNIFKSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
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,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 10551373) is (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCCCCCCC[C@H]1OC(=O)[C@H]2OC(=O)[C@](C)(Sc3ccccc3)[C@H]21.
What is the InChIKey of (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is JLSITWQFLVDDEF-QTZVNIFKSA-N. The full InChI is InChI=1S/C26H38O4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-21-22-23(24(27)29-21)30-25(28)26(22,2)31-20-17-14-13-15-18-20/h13-15,17-18,21-23H,3-12,16,19H2,1-2H3/t21-,22+,23+,26-/m1/s1.
What are the key properties of (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 446.65 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10551373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).