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

C30H44O5 — CID 50900152

IUPAC(2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESC=C(C)[C@H](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)OO
InChIInChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKeyHASDXLPYERWHOW-WOALYQRUSA-N
MW484.68 g/mol
LogP6.53
Rot. Bonds5

About (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (PubChem CID 50900152) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
PubChem CID50900152
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILESC=C(C)[C@H](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)OO
InChIInChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKeyHASDXLPYERWHOW-WOALYQRUSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione (CID 50900152) is (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is C=C(C)[C@H](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)OO.
What is the InChIKey of (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione?
The InChIKey is HASDXLPYERWHOW-WOALYQRUSA-N. The full InChI is InChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21+,22+,23+,25-,28-,29+,30-/m1/s1.
What are the key properties of (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-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)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione has a molecular weight of 484.68 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione is sourced from PubChem (CID 50900152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).