(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

C18H30O5 — CID 73213219

IUPAC(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESCCC[C@@H]1C[C@H](OC)C/C(C)=C\[C@@H]2CC[C@@H](O)[C@H](CC(=O)O1)O2
InChIInChI=1S/C18H30O5/c1-4-5-13-10-15(21-3)9-12(2)8-14-6-7-16(19)17(22-14)11-18(20)23-13/h8,13-17,19H,4-7,9-11H2,1-3H3/b12-8-/t13-,14+,15-,16-,17+/m1/s1
InChIKeyGZOOUEKNBCRXJL-GWQYHBIWSA-N
MW326.43 g/mol
LogP2.75
Rot. Bonds3

About (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (PubChem CID 73213219) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.

Molecular Properties

Compound Name(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
PubChem CID73213219
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESCCC[C@@H]1C[C@H](OC)C/C(C)=C\[C@@H]2CC[C@@H](O)[C@H](CC(=O)O1)O2
InChIInChI=1S/C18H30O5/c1-4-5-13-10-15(21-3)9-12(2)8-14-6-7-16(19)17(22-14)11-18(20)23-13/h8,13-17,19H,4-7,9-11H2,1-3H3/b12-8-/t13-,14+,15-,16-,17+/m1/s1
InChIKeyGZOOUEKNBCRXJL-GWQYHBIWSA-N
XLogP2.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
CID 57328841
(2R,4S,5S,6E,8S)-4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102227123
(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 52920548
(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 141163033
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 57409556
(2R,3aR,6aR)-2-butyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10932103
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(2R,4R,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 643678
(2R,4S,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 177423055

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The IUPAC name of (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (CID 73213219) is (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.
What is the SMILES notation for (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The canonical SMILES for (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is CCC[C@@H]1C[C@H](OC)C/C(C)=C\[C@@H]2CC[C@@H](O)[C@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The InChIKey is GZOOUEKNBCRXJL-GWQYHBIWSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-5-13-10-15(21-3)9-12(2)8-14-6-7-16(19)17(22-14)11-18(20)23-13/h8,13-17,19H,4-7,9-11H2,1-3H3/b12-8-/t13-,14+,15-,16-,17+/m1/s1.
What are the key properties of (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one has a molecular weight of 326.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is sourced from PubChem (CID 73213219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).