cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol

C33H58O5 — CID 57203062

IUPACcis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
SMILESCCCCC=CC[C@@]1(O)CCC[C@H]1C=C(CC(C)(C)CCC(C)COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H58O5/c1-5-6-7-8-11-19-33(34)20-14-15-28(33)24-29(38-31-17-10-13-23-36-31)25-32(3,4)21-18-27(2)26-37-30-16-9-12-22-35-30/h8,11,24,27-28,30-31,34H,5-7,9-10,12-23,25-26H2,1-4H3/t27?,28-,30?,31?,33+/m0/s1
InChIKeyMXNBGNURMBXWCQ-IZDUBSMISA-N
MW534.82 g/mol
LogP8.46
Rot. Bonds16

About cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol

cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol (PubChem CID 57203062) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
PubChem CID57203062
Molecular FormulaC33H58O5
Molecular Weight534.82 g/mol
Exact Mass534.43
IUPAC Namecis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
SMILESCCCCC=CC[C@@]1(O)CCC[C@H]1C=C(CC(C)(C)CCC(C)COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H58O5/c1-5-6-7-8-11-19-33(34)20-14-15-28(33)24-29(38-31-17-10-13-23-36-31)25-32(3,4)21-18-27(2)26-37-30-16-9-12-22-35-30/h8,11,24,27-28,30-31,34H,5-7,9-10,12-23,25-26H2,1-4H3/t27?,28-,30?,31?,33+/m0/s1
InChIKeyMXNBGNURMBXWCQ-IZDUBSMISA-N
XLogP8.46
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol (CID 57203062) is cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol is CCCCC=CC[C@@]1(O)CCC[C@H]1C=C(CC(C)(C)CCC(C)COC1CCCCO1)OC1CCCCO1.
What is the InChIKey of cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
The InChIKey is MXNBGNURMBXWCQ-IZDUBSMISA-N. The full InChI is InChI=1S/C33H58O5/c1-5-6-7-8-11-19-33(34)20-14-15-28(33)24-29(38-31-17-10-13-23-36-31)25-32(3,4)21-18-27(2)26-37-30-16-9-12-22-35-30/h8,11,24,27-28,30-31,34H,5-7,9-10,12-23,25-26H2,1-4H3/t27?,28-,30?,31?,33+/m0/s1.
What are the key properties of cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol?
cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol has a molecular weight of 534.82 g/mol, XLogP of 8.46, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-hept-2-enyl-2-[4,4,7-trimethyl-2,8-bis(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 57203062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).