(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one

C18H32O5 — CID 102067217

IUPAC(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
SMILESC[C@H]1CCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C18H32O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h12-16,18-20,22H,2-11H2,1H3/b13-12-/t14-,15+,16+,18-/m0/s1
InChIKeyKECCBFYFEOTIBV-KYJIHFKRSA-N
MW328.45 g/mol
LogP2.47
Rot. Bonds

About (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one

(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one (PubChem CID 102067217) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one.

Molecular Properties

Compound Name(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
PubChem CID102067217
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
SMILESC[C@H]1CCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C18H32O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h12-16,18-20,22H,2-11H2,1H3/b13-12-/t14-,15+,16+,18-/m0/s1
InChIKeyKECCBFYFEOTIBV-KYJIHFKRSA-N
XLogP2.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one?
The IUPAC name of (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one (CID 102067217) is (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one.
What is the SMILES notation for (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one?
The canonical SMILES for (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one is C[C@H]1CCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)/C=C\C(=O)O1.
What is the InChIKey of (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one?
The InChIKey is KECCBFYFEOTIBV-KYJIHFKRSA-N. The full InChI is InChI=1S/C18H32O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h12-16,18-20,22H,2-11H2,1H3/b13-12-/t14-,15+,16+,18-/m0/s1.
What are the key properties of (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one?
(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one has a molecular weight of 328.45 g/mol, XLogP of 2.47, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one is sourced from PubChem (CID 102067217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).