(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C31H44O5 — CID 89079662

IUPAC(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[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)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H44O5/c1-21-13-14-34-26(16-21)9-5-11-28-19-24-20-29(24)30(32)18-23(3)15-22(2)17-27-10-4-7-25(35-27)8-6-12-31(33)36-28/h4-7,9,12-13,22,24-30,32H,3,8,10-11,14-20H2,1-2H3/b9-5+,12-6+/t22-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyALQWXMFHPCWFRA-YLVFSIMTSA-N
MW496.69 g/mol
LogP6.00
Rot. Bonds3

About (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89079662) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89079662
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[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)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3C[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H44O5/c1-21-13-14-34-26(16-21)9-5-11-28-19-24-20-29(24)30(32)18-23(3)15-22(2)17-27-10-4-7-25(35-27)8-6-12-31(33)36-28/h4-7,9,12-13,22,24-30,32H,3,8,10-11,14-20H2,1-2H3/b9-5+,12-6+/t22-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyALQWXMFHPCWFRA-YLVFSIMTSA-N
XLogP6.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[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,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89079662) is (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[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)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3C[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is ALQWXMFHPCWFRA-YLVFSIMTSA-N. The full InChI is InChI=1S/C31H44O5/c1-21-13-14-34-26(16-21)9-5-11-28-19-24-20-29(24)30(32)18-23(3)15-22(2)17-27-10-4-7-25(35-27)8-6-12-31(33)36-28/h4-7,9,12-13,22,24-30,32H,3,8,10-11,14-20H2,1-2H3/b9-5+,12-6+/t22-,24+,25-,26+,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 496.69 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8R,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-13,22-dioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89079662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).