4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one

C35H42O8 — CID 134466949

About 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one

4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one (PubChem CID 134466949) has the molecular formula C35H42O8 and a molecular weight of 590.71 g/mol. Its IUPAC name is 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one.

Molecular Properties

• Compound Name: 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one
• PubChem CID: 134466949
• Molecular Formula: C35H42O8
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.29
• IUPAC Name: 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one
• SMILES: CC1=C(O)C(=O)C2C(C)(CC3C=C3)C3(OCOCc4ccccc4)CCC(C)C(OCOCc4ccccc4)C3(O)C12O
• InChI: InChI=1S/C35H42O8/c1-23-16-17-33(43-22-41-20-27-12-8-5-9-13-27)32(3,18-25-14-15-25)30-29(37)28(36)24(2)34(30,38)35(33,39)31(23)42-21-40-19-26-10-6-4-7-11-26/h4-15,23,25,30-31,36,38-39H,16-22H2,1-3H3
• InChIKey: QVLVNZIQXASEPP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one?

The IUPAC name of 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one (CID 134466949) is 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one.

What is the SMILES notation for 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one?

The canonical SMILES for 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one is CC1=C(O)C(=O)C2C(C)(CC3C=C3)C3(OCOCc4ccccc4)CCC(C)C(OCOCc4ccccc4)C3(O)C12O.

What is the InChIKey of 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one?

The InChIKey is QVLVNZIQXASEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O8/c1-23-16-17-33(43-22-41-20-27-12-8-5-9-13-27)32(3,18-25-14-15-25)30-29(37)28(36)24(2)34(30,38)35(33,39)31(23)42-21-40-19-26-10-6-4-7-11-26/h4-15,23,25,30-31,36,38-39H,16-22H2,1-3H3.

What are the key properties of 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one?

4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one has a molecular weight of 590.71 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one is sourced from PubChem (CID 134466949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).