[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate

C42H71ClO5 — CID 91019097

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate (PubChem CID 91019097) has the molecular formula C42H71ClO5 and a molecular weight of 691.48 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate
• PubChem CID: 91019097
• Molecular Formula: C42H71ClO5
• Molecular Weight: 691.48 g/mol
• Exact Mass: 690.50
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCOC(=O)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(C)(C)C(=O)OCCl
• InChI: InChI=1S/C36H60O3.C6H11ClO2/c1-23(2)24-14-17-33(8)20-21-35(10)25(29(24)33)12-13-27-34(9)18-16-28(38-22-39-30(37)31(3,4)5)32(6,7)26(34)15-19-36(27,35)11;1-6(2,3)5(8)9-4-7/h24-29H,1,12-22H2,2-11H3;4H2,1-3H3/t24-,25+,26-,27+,28-,29+,33+,34-,35+,36+;/m0./s1
• InChIKey: HABAIUYTZWJDNI-OFMAOSGFSA-N
• XLogP: 11.37
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.48
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate (CID 91019097) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCOC(=O)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(C)(C)C(=O)OCCl.

What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate?

The InChIKey is HABAIUYTZWJDNI-OFMAOSGFSA-N. The full InChI is InChI=1S/C36H60O3.C6H11ClO2/c1-23(2)24-14-17-33(8)20-21-35(10)25(29(24)33)12-13-27-34(9)18-16-28(38-22-39-30(37)31(3,4)5)32(6,7)26(34)15-19-36(27,35)11;1-6(2,3)5(8)9-4-7/h24-29H,1,12-22H2,2-11H3;4H2,1-3H3/t24-,25+,26-,27+,28-,29+,33+,34-,35+,36+;/m0./s1.

What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate?

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate has a molecular weight of 691.48 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxymethyl 2,2-dimethylpropanoate;chloromethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91019097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).