(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione

C20H26O7 — CID 45140077

IUPAC(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
SMILESCOc1cc(O)c2c(c1OC)/C=C/CCC(=O)[C@@H](O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4+/t12-,15-/m0/s1
InChIKeyIXWZTCKQQIAFGC-HGSIUPGCSA-N
MW378.42 g/mol
LogP2.86
Rot. Bonds2

About (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione

(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione (PubChem CID 45140077) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione.

Molecular Properties

Compound Name(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
PubChem CID45140077
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
SMILESCOc1cc(O)c2c(c1OC)/C=C/CCC(=O)[C@@H](O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4+/t12-,15-/m0/s1
InChIKeyIXWZTCKQQIAFGC-HGSIUPGCSA-N
XLogP2.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione?
The IUPAC name of (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione (CID 45140077) is (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione.
What is the SMILES notation for (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione?
The canonical SMILES for (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione is COc1cc(O)c2c(c1OC)/C=C/CCC(=O)[C@@H](O)CCC[C@H](C)OC2=O.
What is the InChIKey of (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione?
The InChIKey is IXWZTCKQQIAFGC-HGSIUPGCSA-N. The full InChI is InChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4+/t12-,15-/m0/s1.
What are the key properties of (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione?
(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione has a molecular weight of 378.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione is sourced from PubChem (CID 45140077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).