trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C35H50O4 — CID 57002371

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 57002371) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 57002371
• Molecular Formula: C35H50O4
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.37
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(c5cc(CCCC)co5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H50O4/c1-5-6-8-25-19-33(39-22-25)35(17-18-35)32(38)15-10-23(2)29-13-14-30-26(9-7-16-34(29,30)4)11-12-27-20-28(36)21-31(37)24(27)3/h10-12,15,19,22-23,28-32,36-38H,3,5-9,13-14,16-18,20-21H2,1-2,4H3/t23-,28-,29-,30+,31+,32+,34-/m1/s1
• InChIKey: NKSROVHSKVGXJA-JKIBUPPVSA-N
• XLogP: 7.35
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57002371) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(c5cc(CCCC)co5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is NKSROVHSKVGXJA-JKIBUPPVSA-N. The full InChI is InChI=1S/C35H50O4/c1-5-6-8-25-19-33(39-22-25)35(17-18-35)32(38)15-10-23(2)29-13-14-30-26(9-7-16-34(29,30)4)11-12-27-20-28(36)21-31(37)24(27)3/h10-12,15,19,22-23,28-32,36-38H,3,5-9,13-14,16-18,20-21H2,1-2,4H3/t23-,28-,29-,30+,31+,32+,34-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 534.78 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-[1-(4-butylfuran-2-yl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 57002371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).