(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione

C30H40O5 — CID 10696098

IUPAC(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione
SMILESCC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
InChIKeyUAKRLLAUOQEYFN-PQNCNOJFSA-N
MW480.65 g/mol
LogP5.57
Rot. Bonds3

About (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione

(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione (PubChem CID 10696098) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione.

Molecular Properties

Compound Name(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione
PubChem CID10696098
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione
SMILESCC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
InChIKeyUAKRLLAUOQEYFN-PQNCNOJFSA-N
XLogP5.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione?
The IUPAC name of (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione (CID 10696098) is (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione.
What is the SMILES notation for (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione?
The canonical SMILES for (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione is CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21.
What is the InChIKey of (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione?
The InChIKey is UAKRLLAUOQEYFN-PQNCNOJFSA-N. The full InChI is InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione?
(2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione has a molecular weight of 480.65 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R,8S,9S,12R,13R,16R,19S,20R)-2,9,13,19-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-5,17-dioxahexacyclo[10.10.0.02,9.04,8.013,20.016,19]docos-1(22)-ene-6,18-dione is sourced from PubChem (CID 10696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).