(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one

C42H63BrO9S — CID 70212567

IUPAC(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one
SMILESCCC(/C=C(/c1ccc(Br)s1)[C@H]1[C@@H](C/C=C\CCCC(=O)COC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[C@@H]1CCCCO1
InChIInChI=1S/C42H63BrO9S/c1-2-31(50-39-18-8-12-24-46-39)27-33(36-21-22-37(43)53-36)42-32(16-6-4-3-5-15-30(44)29-49-38-17-7-11-23-45-38)34(51-40-19-9-13-25-47-40)28-35(42)52-41-20-10-14-26-48-41/h4,6,21-22,27,31-32,34-35,38-42H,2-3,5,7-20,23-26,28-29H2,1H3/b6-4-,33-27-/t31?,32-,34-,35+,38?,39+,40?,41?,42+/m0/s1
InChIKeyIOYVHFZLAVVUQN-XEPOLKSMSA-N
MW823.93 g/mol
LogP9.90
Rot. Bonds19

About (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one

(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one (PubChem CID 70212567) has the molecular formula C42H63BrO9S and a molecular weight of 823.93 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one.

Molecular Properties

Compound Name(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one
PubChem CID70212567
Molecular FormulaC42H63BrO9S
Molecular Weight823.93 g/mol
Exact Mass822.34
IUPAC Name(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one
SMILESCCC(/C=C(/c1ccc(Br)s1)[C@H]1[C@@H](C/C=C\CCCC(=O)COC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[C@@H]1CCCCO1
InChIInChI=1S/C42H63BrO9S/c1-2-31(50-39-18-8-12-24-46-39)27-33(36-21-22-37(43)53-36)42-32(16-6-4-3-5-15-30(44)29-49-38-17-7-11-23-45-38)34(51-40-19-9-13-25-47-40)28-35(42)52-41-20-10-14-26-48-41/h4,6,21-22,27,31-32,34-35,38-42H,2-3,5,7-20,23-26,28-29H2,1H3/b6-4-,33-27-/t31?,32-,34-,35+,38?,39+,40?,41?,42+/m0/s1
InChIKeyIOYVHFZLAVVUQN-XEPOLKSMSA-N
XLogP9.90
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.93
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one?
The IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one (CID 70212567) is (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one.
What is the SMILES notation for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one?
The canonical SMILES for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one is CCC(/C=C(/c1ccc(Br)s1)[C@H]1[C@@H](C/C=C\CCCC(=O)COC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[C@@H]1CCCCO1.
What is the InChIKey of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one?
The InChIKey is IOYVHFZLAVVUQN-XEPOLKSMSA-N. The full InChI is InChI=1S/C42H63BrO9S/c1-2-31(50-39-18-8-12-24-46-39)27-33(36-21-22-37(43)53-36)42-32(16-6-4-3-5-15-30(44)29-49-38-17-7-11-23-45-38)34(51-40-19-9-13-25-47-40)28-35(42)52-41-20-10-14-26-48-41/h4,6,21-22,27,31-32,34-35,38-42H,2-3,5,7-20,23-26,28-29H2,1H3/b6-4-,33-27-/t31?,32-,34-,35+,38?,39+,40?,41?,42+/m0/s1.
What are the key properties of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one?
(Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one has a molecular weight of 823.93 g/mol, XLogP of 9.90, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-1-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-one is sourced from PubChem (CID 70212567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).