(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

C19H30O6 — CID 101457591

IUPAC(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESC=C[C@H]1C/C(C)=C/[C@@H](OC)[C@@H](C)[C@@H]2O[C@](O)(CC(=O)O1)C[C@H](O)[C@H]2C
InChIInChI=1S/C19H30O6/c1-6-14-7-11(2)8-16(23-5)13(4)18-12(3)15(20)9-19(22,25-18)10-17(21)24-14/h6,8,12-16,18,20,22H,1,7,9-10H2,2-5H3/b11-8+/t12-,13-,14+,15+,16-,18-,19+/m1/s1
InChIKeyZDSXMMYRGNQFFL-IMFPKCRJSA-N
MW354.44 g/mol
LogP1.95
Rot. Bonds2

About (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (PubChem CID 101457591) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.

Molecular Properties

Compound Name(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
PubChem CID101457591
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESC=C[C@H]1C/C(C)=C/[C@@H](OC)[C@@H](C)[C@@H]2O[C@](O)(CC(=O)O1)C[C@H](O)[C@H]2C
InChIInChI=1S/C19H30O6/c1-6-14-7-11(2)8-16(23-5)13(4)18-12(3)15(20)9-19(22,25-18)10-17(21)24-14/h6,8,12-16,18,20,22H,1,7,9-10H2,2-5H3/b11-8+/t12-,13-,14+,15+,16-,18-,19+/m1/s1
InChIKeyZDSXMMYRGNQFFL-IMFPKCRJSA-N
XLogP1.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one with MolForge

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Related Compounds

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CID 6474366
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CID 6918547
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
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CID 10721965
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10231013
Zincophorin
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CID 139597700
(1R,3R,4S,7S,9S,11S,12R,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12-methyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 145974953
CID 10507715
CID 10507715
(4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The IUPAC name of (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (CID 101457591) is (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.
What is the SMILES notation for (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The canonical SMILES for (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is C=C[C@H]1C/C(C)=C/[C@@H](OC)[C@@H](C)[C@@H]2O[C@](O)(CC(=O)O1)C[C@H](O)[C@H]2C.
What is the InChIKey of (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The InChIKey is ZDSXMMYRGNQFFL-IMFPKCRJSA-N. The full InChI is InChI=1S/C19H30O6/c1-6-14-7-11(2)8-16(23-5)13(4)18-12(3)15(20)9-19(22,25-18)10-17(21)24-14/h6,8,12-16,18,20,22H,1,7,9-10H2,2-5H3/b11-8+/t12-,13-,14+,15+,16-,18-,19+/m1/s1.
What are the key properties of (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one has a molecular weight of 354.44 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is sourced from PubChem (CID 101457591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).