(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C30H44O6 — CID 89241029

IUPAC(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CCCC(C)C3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H44O6/c1-20-7-3-9-22(17-20)15-16-25(31)27-19-28-30(36-28)26(32)18-21(2)8-4-10-23-11-5-12-24(34-23)13-6-14-29(33)35-27/h5-6,12,14-16,20,22-28,30-32H,2-4,7-11,13,17-19H2,1H3/b14-6+,16-15+/t20?,22?,23-,24+,25+,26+,27?,28+,30+/m1/s1
InChIKeyGAGDJVTYNCCCKI-VVZVRLIYSA-N
MW500.68 g/mol
LogP4.95
Rot. Bonds3

About (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89241029) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89241029
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CCCC(C)C3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C30H44O6/c1-20-7-3-9-22(17-20)15-16-25(31)27-19-28-30(36-28)26(32)18-21(2)8-4-10-23-11-5-12-24(34-23)13-6-14-29(33)35-27/h5-6,12,14-16,20,22-28,30-32H,2-4,7-11,13,17-19H2,1H3/b14-6+,16-15+/t20?,22?,23-,24+,25+,26+,27?,28+,30+/m1/s1
InChIKeyGAGDJVTYNCCCKI-VVZVRLIYSA-N
XLogP4.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89241029) is (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CCCC(C)C3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is GAGDJVTYNCCCKI-VVZVRLIYSA-N. The full InChI is InChI=1S/C30H44O6/c1-20-7-3-9-22(17-20)15-16-25(31)27-19-28-30(36-28)26(32)18-21(2)8-4-10-23-11-5-12-24(34-23)13-6-14-29(33)35-27/h5-6,12,14-16,20,22-28,30-32H,2-4,7-11,13,17-19H2,1H3/b14-6+,16-15+/t20?,22?,23-,24+,25+,26+,27?,28+,30+/m1/s1.
What are the key properties of (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 500.68 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89241029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).