2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

C32H46O5 — CID 57035959

About 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (PubChem CID 57035959) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.

Molecular Properties

• Compound Name: 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
• PubChem CID: 57035959
• Molecular Formula: C32H46O5
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.33
• IUPAC Name: 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
• SMILES: CCC#CCC1(C(C#C[C@@H]2[C@H]3CC(=CCO)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
• InChI: InChI=1S/C32H46O5/c1-2-3-6-15-32(16-9-17-32)29(37-31-11-5-8-20-35-31)13-12-26-27-22-24(14-18-33)21-25(27)23-28(26)36-30-10-4-7-19-34-30/h14,25-31,33H,2,4-5,7-11,15-23H2,1H3/t25-,26+,27-,28+,29?,30?,31?/m0/s1
• InChIKey: BFEZYWDSSYLOOQ-PDNFJMIJSA-N
• XLogP: 5.75
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?

The IUPAC name of 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (CID 57035959) is 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.

What is the SMILES notation for 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?

The canonical SMILES for 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is CCC#CCC1(C(C#C[C@@H]2[C@H]3CC(=CCO)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.

What is the InChIKey of 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?

The InChIKey is BFEZYWDSSYLOOQ-PDNFJMIJSA-N. The full InChI is InChI=1S/C32H46O5/c1-2-3-6-15-32(16-9-17-32)29(37-31-11-5-8-20-35-31)13-12-26-27-22-24(14-18-33)21-25(27)23-28(26)36-30-10-4-7-19-34-30/h14,25-31,33H,2,4-5,7-11,15-23H2,1H3/t25-,26+,27-,28+,29?,30?,31?/m0/s1.

What are the key properties of 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?

2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol has a molecular weight of 510.72 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is sourced from PubChem (CID 57035959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).