1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

C30H40O7 — CID 73041608

IUPAC1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
SMILESC=C1C2CC3(O)C=C4C=CC(=O)OC(C)(C)C4C(O)CC3C2(C)CCC1(O)C(C)C1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O7/c1-16-7-9-22(36-26(16)33)18(3)30(35)12-11-28(6)20(17(30)2)15-29(34)14-19-8-10-24(32)37-27(4,5)25(19)21(31)13-23(28)29/h7-8,10,14,18,20-23,25,31,34-35H,2,9,11-13,15H2,1,3-6H3
InChIKeyYMROIYYFBRDJOJ-UHFFFAOYSA-N
MW512.64 g/mol
LogP3.54
Rot. Bonds2

About 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one (PubChem CID 73041608) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one.

Molecular Properties

Compound Name1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
PubChem CID73041608
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
SMILESC=C1C2CC3(O)C=C4C=CC(=O)OC(C)(C)C4C(O)CC3C2(C)CCC1(O)C(C)C1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O7/c1-16-7-9-22(36-26(16)33)18(3)30(35)12-11-28(6)20(17(30)2)15-29(34)14-19-8-10-24(32)37-27(4,5)25(19)21(31)13-23(28)29/h7-8,10,14,18,20-23,25,31,34-35H,2,9,11-13,15H2,1,3-6H3
InChIKeyYMROIYYFBRDJOJ-UHFFFAOYSA-N
XLogP3.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The IUPAC name of 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one (CID 73041608) is 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one.
What is the SMILES notation for 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The canonical SMILES for 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one is C=C1C2CC3(O)C=C4C=CC(=O)OC(C)(C)C4C(O)CC3C2(C)CCC1(O)C(C)C1CC=C(C)C(=O)O1.
What is the InChIKey of 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The InChIKey is YMROIYYFBRDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O7/c1-16-7-9-22(36-26(16)33)18(3)30(35)12-11-28(6)20(17(30)2)15-29(34)14-19-8-10-24(32)37-27(4,5)25(19)21(31)13-23(28)29/h7-8,10,14,18,20-23,25,31,34-35H,2,9,11-13,15H2,1,3-6H3.
What are the key properties of 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one has a molecular weight of 512.64 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one is sourced from PubChem (CID 73041608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).