(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione

C20H24O5 — CID 138972031

IUPAC(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione
SMILESCOC1(OC)C(=O)[C@]23CC[C@]45C(=O)[C@H]2C[C@H]1C[C@H]3C4=CCC=C5CO
InChIInChI=1S/C20H24O5/c1-24-20(25-2)12-8-14-13-5-3-4-11(10-21)18(13)6-7-19(14,17(20)23)15(9-12)16(18)22/h4-5,12,14-15,21H,3,6-10H2,1-2H3/t12-,14+,15-,18-,19+/m1/s1
InChIKeyQTAYBEGLZYFJHD-OUYBGJKKSA-N
MW344.41 g/mol
LogP1.80
Rot. Bonds3

About (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione

(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione (PubChem CID 138972031) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione.

Molecular Properties

Compound Name(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione
PubChem CID138972031
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione
SMILESCOC1(OC)C(=O)[C@]23CC[C@]45C(=O)[C@H]2C[C@H]1C[C@H]3C4=CCC=C5CO
InChIInChI=1S/C20H24O5/c1-24-20(25-2)12-8-14-13-5-3-4-11(10-21)18(13)6-7-19(14,17(20)23)15(9-12)16(18)22/h4-5,12,14-15,21H,3,6-10H2,1-2H3/t12-,14+,15-,18-,19+/m1/s1
InChIKeyQTAYBEGLZYFJHD-OUYBGJKKSA-N
XLogP1.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione?
The IUPAC name of (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione (CID 138972031) is (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione.
What is the SMILES notation for (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione?
The canonical SMILES for (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione is COC1(OC)C(=O)[C@]23CC[C@]45C(=O)[C@H]2C[C@H]1C[C@H]3C4=CCC=C5CO.
What is the InChIKey of (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione?
The InChIKey is QTAYBEGLZYFJHD-OUYBGJKKSA-N. The full InChI is InChI=1S/C20H24O5/c1-24-20(25-2)12-8-14-13-5-3-4-11(10-21)18(13)6-7-19(14,17(20)23)15(9-12)16(18)22/h4-5,12,14-15,21H,3,6-10H2,1-2H3/t12-,14+,15-,18-,19+/m1/s1.
What are the key properties of (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione?
(1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione has a molecular weight of 344.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R,12S,16S)-2-(hydroxymethyl)-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-2,5-diene-11,15-dione is sourced from PubChem (CID 138972031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).