(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal

C34H56O7 — CID 15518062

IUPAC(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C34H56O7/c1-2-3-6-15-27(39-32-17-8-12-23-36-32)20-21-29-28(16-7-4-5-11-22-35)30(40-33-18-9-13-24-37-33)26-31(29)41-34-19-10-14-25-38-34/h4,7,20-22,27-34H,2-3,5-6,8-19,23-26H2,1H3/b7-4-,21-20+/t27-,28+,29+,30-,31+,32?,33?,34?/m0/s1
InChIKeyHXYWRSPKZQLZRR-INZDTZSJSA-N
MW576.82 g/mol
LogP7.42
Rot. Bonds17

About (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal

(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal (PubChem CID 15518062) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal.

Molecular Properties

Compound Name(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
PubChem CID15518062
Molecular FormulaC34H56O7
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Name(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C34H56O7/c1-2-3-6-15-27(39-32-17-8-12-23-36-32)20-21-29-28(16-7-4-5-11-22-35)30(40-33-18-9-13-24-37-33)26-31(29)41-34-19-10-14-25-38-34/h4,7,20-22,27-34H,2-3,5-6,8-19,23-26H2,1H3/b7-4-,21-20+/t27-,28+,29+,30-,31+,32?,33?,34?/m0/s1
InChIKeyHXYWRSPKZQLZRR-INZDTZSJSA-N
XLogP7.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal?
The IUPAC name of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal (CID 15518062) is (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal.
What is the SMILES notation for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal?
The canonical SMILES for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal?
The InChIKey is HXYWRSPKZQLZRR-INZDTZSJSA-N. The full InChI is InChI=1S/C34H56O7/c1-2-3-6-15-27(39-32-17-8-12-23-36-32)20-21-29-28(16-7-4-5-11-22-35)30(40-33-18-9-13-24-37-33)26-31(29)41-34-19-10-14-25-38-34/h4,7,20-22,27-34H,2-3,5-6,8-19,23-26H2,1H3/b7-4-,21-20+/t27-,28+,29+,30-,31+,32?,33?,34?/m0/s1.
What are the key properties of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal?
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal has a molecular weight of 576.82 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal is sourced from PubChem (CID 15518062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).