(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C18H28O5 — CID 59444764

IUPAC(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C18H28O5/c1-5-6-12(2)17-13(3)7-8-15(20)18(4,22)10-9-14(19)11-16(21)23-17/h5-8,13-15,17,19-20,22H,1,9-11H2,2-4H3/b8-7+,12-6+/t13-,14+,15-,17+,18+/m0/s1
InChIKeyFYSVZBZYGYUODV-LDUAGKCGSA-N
MW324.42 g/mol
LogP1.88
Rot. Bonds2

About (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 59444764) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID59444764
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C18H28O5/c1-5-6-12(2)17-13(3)7-8-15(20)18(4,22)10-9-14(19)11-16(21)23-17/h5-8,13-15,17,19-20,22H,1,9-11H2,2-4H3/b8-7+,12-6+/t13-,14+,15-,17+,18+/m0/s1
InChIKeyFYSVZBZYGYUODV-LDUAGKCGSA-N
XLogP1.88
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 59444764) is (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is FYSVZBZYGYUODV-LDUAGKCGSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-6-12(2)17-13(3)7-8-15(20)18(4,22)10-9-14(19)11-16(21)23-17/h5-8,13-15,17,19-20,22H,1,9-11H2,2-4H3/b8-7+,12-6+/t13-,14+,15-,17+,18+/m0/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 324.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-7,11-dimethyl-12-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 59444764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).