(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione

C30H42O4 — CID 162953325

IUPAC(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESC=C(C)C(=O)CC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H42O4/c1-17(2)21(31)10-8-18-25-22(34-26(18)33)16-30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,22-23,25H,1,8,10-16H2,2-7H3/t18-,19+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKeyRTAALUHYELEKBZ-JBXWNIACSA-N
MW466.66 g/mol
LogP6.24
Rot. Bonds4

About (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione

(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (PubChem CID 162953325) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione.

Molecular Properties

Compound Name(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
PubChem CID162953325
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESC=C(C)C(=O)CC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21
InChIInChI=1S/C30H42O4/c1-17(2)21(31)10-8-18-25-22(34-26(18)33)16-30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,22-23,25H,1,8,10-16H2,2-7H3/t18-,19+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKeyRTAALUHYELEKBZ-JBXWNIACSA-N
XLogP6.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The IUPAC name of (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (CID 162953325) is (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione.
What is the SMILES notation for (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The canonical SMILES for (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is C=C(C)C(=O)CC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21.
What is the InChIKey of (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The InChIKey is RTAALUHYELEKBZ-JBXWNIACSA-N. The full InChI is InChI=1S/C30H42O4/c1-17(2)21(31)10-8-18-25-22(34-26(18)33)16-30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,22-23,25H,1,8,10-16H2,2-7H3/t18-,19+,22+,23+,25-,28-,29+,30-/m1/s1.
What are the key properties of (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione has a molecular weight of 466.66 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is sourced from PubChem (CID 162953325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).