5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one

C20H24O6 — CID 85370969

IUPAC5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one
SMILESC=C(C)C1CC2(O)OC3(C=C2CO)C1C=C1C(=O)OC2CC(C)(O)C3C12
InChIInChI=1S/C20H24O6/c1-9(2)12-6-20(24)10(8-21)5-19(26-20)13(12)4-11-15-14(25-17(11)22)7-18(3,23)16(15)19/h4-5,12-16,21,23-24H,1,6-8H2,2-3H3
InChIKeyGEUDUDDEVTYBEK-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.83
Rot. Bonds2

About 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one

5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one (PubChem CID 85370969) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one.

Molecular Properties

Compound Name5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one
PubChem CID85370969
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one
SMILESC=C(C)C1CC2(O)OC3(C=C2CO)C1C=C1C(=O)OC2CC(C)(O)C3C12
InChIInChI=1S/C20H24O6/c1-9(2)12-6-20(24)10(8-21)5-19(26-20)13(12)4-11-15-14(25-17(11)22)7-18(3,23)16(15)19/h4-5,12-16,21,23-24H,1,6-8H2,2-3H3
InChIKeyGEUDUDDEVTYBEK-UHFFFAOYSA-N
XLogP0.83
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one?
The IUPAC name of 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one (CID 85370969) is 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one.
What is the SMILES notation for 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one?
The canonical SMILES for 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one is C=C(C)C1CC2(O)OC3(C=C2CO)C1C=C1C(=O)OC2CC(C)(O)C3C12.
What is the InChIKey of 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one?
The InChIKey is GEUDUDDEVTYBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-9(2)12-6-20(24)10(8-21)5-19(26-20)13(12)4-11-15-14(25-17(11)22)7-18(3,23)16(15)19/h4-5,12-16,21,23-24H,1,6-8H2,2-3H3.
What are the key properties of 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one?
5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one has a molecular weight of 360.41 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dihydroxy-4-(hydroxymethyl)-15-methyl-7-prop-1-en-2-yl-12,17-dioxapentacyclo[8.5.1.12,5.02,8.013,16]heptadeca-3,9-dien-11-one is sourced from PubChem (CID 85370969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).