(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

C32H47FO5 — CID 67916263

IUPAC(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
SMILESCCC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3C/C(=C(/F)CO)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C32H47FO5/c1-2-3-6-14-32(15-9-16-32)29(38-31-11-5-8-18-36-31)13-12-25-26-20-24(27(33)22-34)19-23(26)21-28(25)37-30-10-4-7-17-35-30/h12-13,23,25-26,28-31,34H,2,4-5,7-11,14-22H2,1H3/b13-12+,27-24+/t23-,25+,26-,28+,29+,30?,31?/m0/s1
InChIKeyMNHARBFEUOWSFS-LIOCROBPSA-N
MW530.72 g/mol
LogP6.60
Rot. Bonds9

About (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

(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 (PubChem CID 67916263) has the molecular formula C32H47FO5 and a molecular weight of 530.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67916263
Molecular FormulaC32H47FO5
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name(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
SMILESCCC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3C/C(=C(/F)CO)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C32H47FO5/c1-2-3-6-14-32(15-9-16-32)29(38-31-11-5-8-18-36-31)13-12-25-26-20-24(27(33)22-34)19-23(26)21-28(25)37-30-10-4-7-17-35-30/h12-13,23,25-26,28-31,34H,2,4-5,7-11,14-22H2,1H3/b13-12+,27-24+/t23-,25+,26-,28+,29+,30?,31?/m0/s1
InChIKeyMNHARBFEUOWSFS-LIOCROBPSA-N
XLogP6.60
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-[(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
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22827413
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,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490
(1S,2S,3R,4R)-2-(2-hydroxyethyl)-3-[(E,3S,4S)-4-methyl-3-[(2S)-oxan-2-yl]oxynon-1-en-6-ynyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 156904814

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3C/C(=C(/F)CO)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.
What is the InChIKey of (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?
The InChIKey is MNHARBFEUOWSFS-LIOCROBPSA-N. The full InChI is InChI=1S/C32H47FO5/c1-2-3-6-14-32(15-9-16-32)29(38-31-11-5-8-18-36-31)13-12-25-26-20-24(27(33)22-34)19-23(26)21-28(25)37-30-10-4-7-17-35-30/h12-13,23,25-26,28-31,34H,2,4-5,7-11,14-22H2,1H3/b13-12+,27-24+/t23-,25+,26-,28+,29+,30?,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.72 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67916263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).