(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione

C20H20O7 — CID 132541627

IUPAC(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
SMILESC[C@@]12[C@H]3C[C@H](O)C=C4C(=O)OC[C@]43C[C@H](O)[C@]13C(=O)O[C@@H](c1ccoc1)[C@@H]23
InChIInChI=1S/C20H20O7/c1-18-12-5-10(21)4-11-16(23)26-8-19(11,12)6-13(22)20(18)15(18)14(27-17(20)24)9-2-3-25-7-9/h2-4,7,10,12-15,21-22H,5-6,8H2,1H3/t10-,12-,13+,14+,15+,18+,19-,20+/m1/s1
InChIKeyZIVWZXYSPCCDKN-IHYUMLIHSA-N
MW372.37 g/mol
LogP1.12
Rot. Bonds1

About (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione

(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione (PubChem CID 132541627) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione.

Molecular Properties

Compound Name(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
PubChem CID132541627
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
SMILESC[C@@]12[C@H]3C[C@H](O)C=C4C(=O)OC[C@]43C[C@H](O)[C@]13C(=O)O[C@@H](c1ccoc1)[C@@H]23
InChIInChI=1S/C20H20O7/c1-18-12-5-10(21)4-11-16(23)26-8-19(11,12)6-13(22)20(18)15(18)14(27-17(20)24)9-2-3-25-7-9/h2-4,7,10,12-15,21-22H,5-6,8H2,1H3/t10-,12-,13+,14+,15+,18+,19-,20+/m1/s1
InChIKeyZIVWZXYSPCCDKN-IHYUMLIHSA-N
XLogP1.12
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione with MolForge

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Related Compounds

(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione
CID 102106052
[(1R,2R,4S,11R,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16,18-trioxapentacyclo[9.6.1.01,13.04,8.04,12]octadec-8-en-2-yl] acetate
CID 59052872
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione
CID 102106051
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
CID 162915943
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
CID 163188236
[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
CID 637285
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
(5'S,6aS,7R,8R,10R,10aR)-10-acetyl-5'-(furan-3-yl)-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 101262485

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione?
The IUPAC name of (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione (CID 132541627) is (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione.
What is the SMILES notation for (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione?
The canonical SMILES for (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione is C[C@@]12[C@H]3C[C@H](O)C=C4C(=O)OC[C@]43C[C@H](O)[C@]13C(=O)O[C@@H](c1ccoc1)[C@@H]23.
What is the InChIKey of (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione?
The InChIKey is ZIVWZXYSPCCDKN-IHYUMLIHSA-N. The full InChI is InChI=1S/C20H20O7/c1-18-12-5-10(21)4-11-16(23)26-8-19(11,12)6-13(22)20(18)15(18)14(27-17(20)24)9-2-3-25-7-9/h2-4,7,10,12-15,21-22H,5-6,8H2,1H3/t10-,12-,13+,14+,15+,18+,19-,20+/m1/s1.
What are the key properties of (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione?
(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione has a molecular weight of 372.37 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione is sourced from PubChem (CID 132541627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).