(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol

C23H46O3 — CID 71567302

IUPAC(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol
SMILESC=CC[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C23H46O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-3)20-19-22(24)17-5-2/h5,22-24H,2,4,6-21H2,1,3H3/t22-,23+/m1/s1
InChIKeyKYKZFNGUZWMUHR-PKTZIBPZSA-N
MW370.62 g/mol
LogP6.78
Rot. Bonds21

About (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol

(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol (PubChem CID 71567302) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol.

Molecular Properties

Compound Name(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol
PubChem CID71567302
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol
SMILESC=CC[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C23H46O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-3)20-19-22(24)17-5-2/h5,22-24H,2,4,6-21H2,1,3H3/t22-,23+/m1/s1
InChIKeyKYKZFNGUZWMUHR-PKTZIBPZSA-N
XLogP6.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol?
The IUPAC name of (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol (CID 71567302) is (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol.
What is the SMILES notation for (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol?
The canonical SMILES for (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol is C=CC[C@@H](O)CC[C@H](CCCCCCCCCCCCCC)OCOC.
What is the InChIKey of (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol?
The InChIKey is KYKZFNGUZWMUHR-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H46O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-3)20-19-22(24)17-5-2/h5,22-24H,2,4,6-21H2,1,3H3/t22-,23+/m1/s1.
What are the key properties of (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol?
(4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol has a molecular weight of 370.62 g/mol, XLogP of 6.78, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-(methoxymethoxy)henicos-1-en-4-ol is sourced from PubChem (CID 71567302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).