(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione

C30H30O7 — CID 10074772

IUPAC(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione
SMILESCOc1cc([C@@H]2Oc3c(C(C)C)cc4c(=O)cc5c(cc4c3O[C@H]2CO)C=CC(=O)C5(C)C)ccc1O
InChIInChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27-/m0/s1
InChIKeySTCQKVIMCUPRKK-BDYUSTAISA-N
MW502.56 g/mol
LogP4.78
Rot. Bonds4

About (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione

(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione (PubChem CID 10074772) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione.

Molecular Properties

Compound Name(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione
PubChem CID10074772
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione
SMILESCOc1cc([C@@H]2Oc3c(C(C)C)cc4c(=O)cc5c(cc4c3O[C@H]2CO)C=CC(=O)C5(C)C)ccc1O
InChIInChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27-/m0/s1
InChIKeySTCQKVIMCUPRKK-BDYUSTAISA-N
XLogP4.78
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione?
The IUPAC name of (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione (CID 10074772) is (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione.
What is the SMILES notation for (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione?
The canonical SMILES for (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione is COc1cc([C@@H]2Oc3c(C(C)C)cc4c(=O)cc5c(cc4c3O[C@H]2CO)C=CC(=O)C5(C)C)ccc1O.
What is the InChIKey of (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione?
The InChIKey is STCQKVIMCUPRKK-BDYUSTAISA-N. The full InChI is InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27-/m0/s1.
What are the key properties of (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione?
(16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione has a molecular weight of 502.56 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione is sourced from PubChem (CID 10074772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).