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

C28H38O6 — CID 90958756

IUPAC(1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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](CC=CC(=O)OC([C@@H](O)C=CC3CC=CC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C28H38O6/c1-19-7-4-10-21-11-5-12-22(32-21)13-6-14-27(31)33-25(18-26-28(34-26)24(30)17-19)23(29)16-15-20-8-2-3-9-20/h2-3,5-6,12,14-16,20-26,28-30H,1,4,7-11,13,17-18H2/t21-,22+,23+,24+,25?,26+,28+/m1/s1
InChIKeyVNTUUKGMKRFCTD-MOXSUTHTSA-N
MW470.61 g/mol
LogP4.09
Rot. Bonds3

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

(1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 90958756) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID90958756
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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](CC=CC(=O)OC([C@@H](O)C=CC3CC=CC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C28H38O6/c1-19-7-4-10-21-11-5-12-22(32-21)13-6-14-27(31)33-25(18-26-28(34-26)24(30)17-19)23(29)16-15-20-8-2-3-9-20/h2-3,5-6,12,14-16,20-26,28-30H,1,4,7-11,13,17-18H2/t21-,22+,23+,24+,25?,26+,28+/m1/s1
InChIKeyVNTUUKGMKRFCTD-MOXSUTHTSA-N
XLogP4.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.09
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,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 90958756) is (1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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](CC=CC(=O)OC([C@@H](O)C=CC3CC=CC3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is VNTUUKGMKRFCTD-MOXSUTHTSA-N. The full InChI is InChI=1S/C28H38O6/c1-19-7-4-10-21-11-5-12-22(32-21)13-6-14-27(31)33-25(18-26-28(34-26)24(30)17-19)23(29)16-15-20-8-2-3-9-20/h2-3,5-6,12,14-16,20-26,28-30H,1,4,7-11,13,17-18H2/t21-,22+,23+,24+,25?,26+,28+/m1/s1.
What are the key properties of (1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,7S,8S,10S,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 470.61 g/mol, XLogP of 4.09, 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,18R)-12-[(1S)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 90958756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).