(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C29H32O8 — CID 71827498

IUPAC(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCOc1cc(OC)cc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1
InChIInChI=1S/C29H32O8/c1-17-8-7-11-20(30)10-6-4-5-9-18-14-24-27(28(32)26(18)29(33)36-17)23(16-25(31)37-24)19-12-21(34-2)15-22(13-19)35-3/h5,9,12-15,17,23,32H,4,6-8,10-11,16H2,1-3H3/t17-,23?/m0/s1
InChIKeyNHAQHRLBIKEAKD-NVHKAFQKSA-N
MW508.57 g/mol
LogP5.33
Rot. Bonds3

About (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71827498) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

Compound Name(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
PubChem CID71827498
Molecular FormulaC29H32O8
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Name(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCOc1cc(OC)cc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1
InChIInChI=1S/C29H32O8/c1-17-8-7-11-20(30)10-6-4-5-9-18-14-24-27(28(32)26(18)29(33)36-17)23(16-25(31)37-24)19-12-21(34-2)15-22(13-19)35-3/h5,9,12-15,17,23,32H,4,6-8,10-11,16H2,1-3H3/t17-,23?/m0/s1
InChIKeyNHAQHRLBIKEAKD-NVHKAFQKSA-N
XLogP5.33
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The IUPAC name of (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71827498) is (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.
What is the SMILES notation for (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The canonical SMILES for (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1cc(OC)cc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1.
What is the InChIKey of (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The InChIKey is NHAQHRLBIKEAKD-NVHKAFQKSA-N. The full InChI is InChI=1S/C29H32O8/c1-17-8-7-11-20(30)10-6-4-5-9-18-14-24-27(28(32)26(18)29(33)36-17)23(16-25(31)37-24)19-12-21(34-2)15-22(13-19)35-3/h5,9,12-15,17,23,32H,4,6-8,10-11,16H2,1-3H3/t17-,23?/m0/s1.
What are the key properties of (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 508.57 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 71827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).