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

C29H41FO5 — CID 56607929

IUPAC2-[(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
SMILESCC#CCC(C)[C@@H](C#C[C@H]1[C@H]2CC(=C(F)CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C29H41FO5/c1-3-4-9-20(2)26(34-28-10-5-7-14-32-28)13-12-23-24-17-22(25(30)19-31)16-21(24)18-27(23)35-29-11-6-8-15-33-29/h20-21,23-24,26-29,31H,5-11,14-19H2,1-2H3/t20?,21-,23-,24-,26+,27+,28?,29?/m0/s1
InChIKeyATHYOXGMQWXASQ-JTXJSQARSA-N
MW488.64 g/mol
LogP5.12
Rot. Bonds7

About 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

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 (PubChem CID 56607929) has the molecular formula C29H41FO5 and a molecular weight of 488.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID56607929
Molecular FormulaC29H41FO5
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name2-[(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
SMILESCC#CCC(C)[C@@H](C#C[C@H]1[C@H]2CC(=C(F)CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C29H41FO5/c1-3-4-9-20(2)26(34-28-10-5-7-14-32-28)13-12-23-24-17-22(25(30)19-31)16-21(24)18-27(23)35-29-11-6-8-15-33-29/h20-21,23-24,26-29,31H,5-11,14-19H2,1-2H3/t20?,21-,23-,24-,26+,27+,28?,29?/m0/s1
InChIKeyATHYOXGMQWXASQ-JTXJSQARSA-N
XLogP5.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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
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
(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
(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-[(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,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
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCC(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,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?
The InChIKey is ATHYOXGMQWXASQ-JTXJSQARSA-N. The full InChI is InChI=1S/C29H41FO5/c1-3-4-9-20(2)26(34-28-10-5-7-14-32-28)13-12-23-24-17-22(25(30)19-31)16-21(24)18-27(23)35-29-11-6-8-15-33-29/h20-21,23-24,26-29,31H,5-11,14-19H2,1-2H3/t20?,21-,23-,24-,26+,27+,28?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.64 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56607929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).