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

C30H47FO5 — CID 67916342

IUPAC2-[(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
SMILESCC(C)=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/C30H47FO5/c1-20(2)10-11-21(3)27(35-29-8-4-6-14-33-29)13-12-24-25-17-23(26(31)19-32)16-22(25)18-28(24)36-30-9-5-7-15-34-30/h10,12-13,21-22,24-25,27-30,32H,4-9,11,14-19H2,1-3H3/b13-12+,26-23?/t21?,22-,24+,25-,27-,28+,29?,30?/m0/s1
InChIKeyASYMQNGJIRAIAB-MOAZJIJASA-N
MW506.70 g/mol
LogP6.62
Rot. Bonds10

About 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

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 (PubChem CID 67916342) has the molecular formula C30H47FO5 and a molecular weight of 506.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67916342
Molecular FormulaC30H47FO5
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Name2-[(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
SMILESCC(C)=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/C30H47FO5/c1-20(2)10-11-21(3)27(35-29-8-4-6-14-33-29)13-12-24-25-17-23(26(31)19-32)16-22(25)18-28(24)36-30-9-5-7-15-34-30/h10,12-13,21-22,24-25,27-30,32H,4-9,11,14-19H2,1-3H3/b13-12+,26-23?/t21?,22-,24+,25-,27-,28+,29?,30?/m0/s1
InChIKeyASYMQNGJIRAIAB-MOAZJIJASA-N
XLogP6.62
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-4-[(3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414653
(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
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-[(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
7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 56998868
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
(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
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=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-[(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?
The InChIKey is ASYMQNGJIRAIAB-MOAZJIJASA-N. The full InChI is InChI=1S/C30H47FO5/c1-20(2)10-11-21(3)27(35-29-8-4-6-14-33-29)13-12-24-25-17-23(26(31)19-32)16-22(25)18-28(24)36-30-9-5-7-15-34-30/h10,12-13,21-22,24-25,27-30,32H,4-9,11,14-19H2,1-3H3/b13-12+,26-23?/t21?,22-,24+,25-,27-,28+,29?,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.70 g/mol, XLogP of 6.62, 10 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-[(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 is sourced from PubChem (CID 67916342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).