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

C30H42O6 — CID 89242363

IUPAC(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCCC2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCC=C(C)C3)C[C@@H]3OC3[C@@H](O)C1)O2
InChIInChI=1S/C30H42O6/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/h5-7,12,14-16,22-28,30-32H,2-4,8-11,13,17-19H2,1H3/b14-6+,16-15+/t22?,23?,24?,25?,26-,27?,28-,30?/m0/s1
InChIKeyJODVAKNIIDCLKY-WQKDQEBBSA-N
MW498.66 g/mol
LogP4.87
Rot. Bonds3

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

(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89242363) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89242363
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCCC2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCC=C(C)C3)C[C@@H]3OC3[C@@H](O)C1)O2
InChIInChI=1S/C30H42O6/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/h5-7,12,14-16,22-28,30-32H,2-4,8-11,13,17-19H2,1H3/b14-6+,16-15+/t22?,23?,24?,25?,26-,27?,28-,30?/m0/s1
InChIKeyJODVAKNIIDCLKY-WQKDQEBBSA-N
XLogP4.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.87
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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89242363) is (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CCCC2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CCC=C(C)C3)C[C@@H]3OC3[C@@H](O)C1)O2.
What is the InChIKey of (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is JODVAKNIIDCLKY-WQKDQEBBSA-N. The full InChI is InChI=1S/C30H42O6/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/h5-7,12,14-16,22-28,30-32H,2-4,8-11,13,17-19H2,1H3/b14-6+,16-15+/t22?,23?,24?,25?,26-,27?,28-,30?/m0/s1.
What are the key properties of (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)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 498.66 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-3-en-1-yl)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 89242363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).