2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane

C29H48O6 — CID 58700536

IUPAC2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane
SMILESC=CC[C@@H]1[C@@H](/C=C/[C@H](CCC)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C29H48O6/c1-3-11-22(33-27-13-5-8-18-30-27)16-17-24-23(12-4-2)25(34-28-14-6-9-19-31-28)21-26(24)35-29-15-7-10-20-32-29/h4,16-17,22-29H,2-3,5-15,18-21H2,1H3/b17-16+/t22-,23+,24+,25-,26+,27?,28?,29?/m0/s1
InChIKeyCAQZJQPRAXXPGR-WSTOPEJHSA-N
MW492.70 g/mol
LogP6.29
Rot. Bonds12

About 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane

2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane (PubChem CID 58700536) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane
PubChem CID58700536
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane
SMILESC=CC[C@@H]1[C@@H](/C=C/[C@H](CCC)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C29H48O6/c1-3-11-22(33-27-13-5-8-18-30-27)16-17-24-23(12-4-2)25(34-28-14-6-9-19-31-28)21-26(24)35-29-15-7-10-20-32-29/h4,16-17,22-29H,2-3,5-15,18-21H2,1H3/b17-16+/t22-,23+,24+,25-,26+,27?,28?,29?/m0/s1
InChIKeyCAQZJQPRAXXPGR-WSTOPEJHSA-N
XLogP6.29
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane?
The IUPAC name of 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane (CID 58700536) is 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane.
What is the SMILES notation for 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane?
The canonical SMILES for 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane is C=CC[C@@H]1[C@@H](/C=C/[C@H](CCC)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane?
The InChIKey is CAQZJQPRAXXPGR-WSTOPEJHSA-N. The full InChI is InChI=1S/C29H48O6/c1-3-11-22(33-27-13-5-8-18-30-27)16-17-24-23(12-4-2)25(34-28-14-6-9-19-31-28)21-26(24)35-29-15-7-10-20-32-29/h4,16-17,22-29H,2-3,5-15,18-21H2,1H3/b17-16+/t22-,23+,24+,25-,26+,27?,28?,29?/m0/s1.
What are the key properties of 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane?
2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane has a molecular weight of 492.70 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]hex-1-en-3-yl]oxyoxane is sourced from PubChem (CID 58700536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).