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

C31H44O6 — CID 89241006

IUPAC(1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)OC([C@@H](O)/C=C/C3C=CCCCC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H44O6/c1-21-17-22(2)19-27(33)31-29(37-31)20-28(26(32)16-15-23-9-5-3-4-6-10-23)36-30(34)14-8-12-24-11-7-13-25(18-21)35-24/h5,7-9,11,14-16,21,23-29,31-33H,2-4,6,10,12-13,17-20H2,1H3/b14-8-,16-15+/t21-,23?,24-,25-,26-,27-,28?,29-,31-/m0/s1
InChIKeyKUKSELNCVCYLLX-UBNMEHFXSA-N
MW512.69 g/mol
LogP5.12
Rot. Bonds3

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

(1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89241006) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89241006
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)OC([C@@H](O)/C=C/C3C=CCCCC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H44O6/c1-21-17-22(2)19-27(33)31-29(37-31)20-28(26(32)16-15-23-9-5-3-4-6-10-23)36-30(34)14-8-12-24-11-7-13-25(18-21)35-24/h5,7-9,11,14-16,21,23-29,31-33H,2-4,6,10,12-13,17-20H2,1H3/b14-8-,16-15+/t21-,23?,24-,25-,26-,27-,28?,29-,31-/m0/s1
InChIKeyKUKSELNCVCYLLX-UBNMEHFXSA-N
XLogP5.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.12
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'}

Analyze (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89241006) is (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)OC([C@@H](O)/C=C/C3C=CCCCC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is KUKSELNCVCYLLX-UBNMEHFXSA-N. The full InChI is InChI=1S/C31H44O6/c1-21-17-22(2)19-27(33)31-29(37-31)20-28(26(32)16-15-23-9-5-3-4-6-10-23)36-30(34)14-8-12-24-11-7-13-25(18-21)35-24/h5,7-9,11,14-16,21,23-29,31-33H,2-4,6,10,12-13,17-20H2,1H3/b14-8-,16-15+/t21-,23?,24-,25-,26-,27-,28?,29-,31-/m0/s1.
What are the key properties of (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 512.69 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10S,15Z,18R)-12-[(E,1S)-3-cyclohept-2-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89241006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).