(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

C23H32O6S — CID 100916391

IUPAC(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESCOc1ccccc1S(=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H]1O
InChIInChI=1S/C23H32O6S/c1-15-8-4-3-5-9-16-12-17(24)13-18(16)23(26)21(14-22(25)29-15)30(27)20-11-7-6-10-19(20)28-2/h5-7,9-11,15-18,21,23-24,26H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,18+,21+,23+,30?/m0/s1
InChIKeyBAAYXCAUDWLFFH-OVMFUBCNSA-N
MW436.57 g/mol
LogP2.98
Rot. Bonds3

About (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 100916391) has the molecular formula C23H32O6S and a molecular weight of 436.57 g/mol. Its IUPAC name is (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID100916391
Molecular FormulaC23H32O6S
Molecular Weight436.57 g/mol
Exact Mass436.19
IUPAC Name(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESCOc1ccccc1S(=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H]1O
InChIInChI=1S/C23H32O6S/c1-15-8-4-3-5-9-16-12-17(24)13-18(16)23(26)21(14-22(25)29-15)30(27)20-11-7-6-10-19(20)28-2/h5-7,9-11,15-18,21,23-24,26H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,18+,21+,23+,30?/m0/s1
InChIKeyBAAYXCAUDWLFFH-OVMFUBCNSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one with MolForge

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Related Compounds

2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
CID 100916376
(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(4-hydroxybutylsulfanyl)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 10937921
(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
CID 10522100
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,13S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 129010449
(1S,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11869391
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163052049

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The IUPAC name of (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 100916391) is (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.
What is the SMILES notation for (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The canonical SMILES for (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is COc1ccccc1S(=O)[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H]1O.
What is the InChIKey of (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is BAAYXCAUDWLFFH-OVMFUBCNSA-N. The full InChI is InChI=1S/C23H32O6S/c1-15-8-4-3-5-9-16-12-17(24)13-18(16)23(26)21(14-22(25)29-15)30(27)20-11-7-6-10-19(20)28-2/h5-7,9-11,15-18,21,23-24,26H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,18+,21+,23+,30?/m0/s1.
What are the key properties of (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 436.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 100916391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).