dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate

C30H44O8 — CID 10554271

About dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate

dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate (PubChem CID 10554271) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate
• PubChem CID: 10554271
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC3(C[C@@H]21)O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O3
• InChI: InChI=1S/C30H44O8/c1-8-9-10-11-19-14-22(31)24-20-16-30(13-12-21(20)29(6,7)36-23(24)15-19)37-25(27(32)34-17(2)3)26(38-30)28(33)35-18(4)5/h14-15,17-18,20-21,25-26,31H,8-13,16H2,1-7H3/t20-,21-,25+,26+/m1/s1
• InChIKey: XZOVFYKONMATNO-VCPRHENPSA-N
• XLogP: 5.56
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate?

The IUPAC name of dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate (CID 10554271) is dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate.

What is the SMILES notation for dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate?

The canonical SMILES for dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC3(C[C@@H]21)O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O3.

What is the InChIKey of dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate?

The InChIKey is XZOVFYKONMATNO-VCPRHENPSA-N. The full InChI is InChI=1S/C30H44O8/c1-8-9-10-11-19-14-22(31)24-20-16-30(13-12-21(20)29(6,7)36-23(24)15-19)37-25(27(32)34-17(2)3)26(38-30)28(33)35-18(4)5/h14-15,17-18,20-21,25-26,31H,8-13,16H2,1-7H3/t20-,21-,25+,26+/m1/s1.

What are the key properties of dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate?

dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate has a molecular weight of 532.67 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate is sourced from PubChem (CID 10554271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).