2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol

C30H43FO5 — CID 56611633

IUPAC2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
SMILESCC#CCC(C)(C)[C@@H](C#C[C@@H]1[C@H]2CC(=C(F)CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H43FO5/c1-4-5-14-30(2,3)27(36-29-11-7-9-16-34-29)13-12-23-24-18-22(25(31)20-32)17-21(24)19-26(23)35-28-10-6-8-15-33-28/h21,23-24,26-29,32H,6-11,14-20H2,1-3H3/t21-,23+,24-,26+,27+,28?,29?/m0/s1
InChIKeyKSBPFFRNUXAEBE-FKAHBJCHSA-N
MW502.67 g/mol
LogP5.51
Rot. Bonds7

About 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol

2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol (PubChem CID 56611633) has the molecular formula C30H43FO5 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol.

Molecular Properties

Compound Name2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
PubChem CID56611633
Molecular FormulaC30H43FO5
Molecular Weight502.67 g/mol
Exact Mass502.31
IUPAC Name2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
SMILESCC#CCC(C)(C)[C@@H](C#C[C@@H]1[C@H]2CC(=C(F)CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H43FO5/c1-4-5-14-30(2,3)27(36-29-11-7-9-16-34-29)13-12-23-24-18-22(25(31)20-32)17-21(24)19-26(23)35-28-10-6-8-15-33-28/h21,23-24,26-29,32H,6-11,14-20H2,1-3H3/t21-,23+,24-,26+,27+,28?,29?/m0/s1
InChIKeyKSBPFFRNUXAEBE-FKAHBJCHSA-N
XLogP5.51
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 67916364
2-[(3aS,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 56607929
(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70378083
(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 67928158
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3R)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 67916263
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334
2-[(3aS,4R,5R,6aS)-4-[(1E,3R)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 67916342
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
(3aS,4S,5R,6aR)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648344
2-[(3aS,4R,5R,6aS)-4-[(Z,3S,4S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 70357813
(3aR,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625204
2-[[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol?
The IUPAC name of 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol (CID 56611633) is 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol.
What is the SMILES notation for 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol?
The canonical SMILES for 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol is CC#CCC(C)(C)[C@@H](C#C[C@@H]1[C@H]2CC(=C(F)CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol?
The InChIKey is KSBPFFRNUXAEBE-FKAHBJCHSA-N. The full InChI is InChI=1S/C30H43FO5/c1-4-5-14-30(2,3)27(36-29-11-7-9-16-34-29)13-12-23-24-18-22(25(31)20-32)17-21(24)19-26(23)35-28-10-6-8-15-33-28/h21,23-24,26-29,32H,6-11,14-20H2,1-3H3/t21-,23+,24-,26+,27+,28?,29?/m0/s1.
What are the key properties of 2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol?
2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol has a molecular weight of 502.67 g/mol, XLogP of 5.51, 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)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol is sourced from PubChem (CID 56611633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).