(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol

C11H22O5 — CID 102144558

IUPAC(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C11H22O5/c1-5-6-10(12)11(16-8-14-4)9(2)15-7-13-3/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyJXWARBJSKGKDKU-VWYCJHECSA-N
MW234.29 g/mol
LogP0.92
Rot. Bonds10

About (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol

(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol (PubChem CID 102144558) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol.

Molecular Properties

Compound Name(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol
PubChem CID102144558
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C11H22O5/c1-5-6-10(12)11(16-8-14-4)9(2)15-7-13-3/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyJXWARBJSKGKDKU-VWYCJHECSA-N
XLogP0.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(4R,5R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 71573609
(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 129321816
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 12190813
(5-Allyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 21061831
1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-YL]-3-buten-1-OL
CID 11159589
(4S,5S)-5-(methoxymethoxy)undec-1-en-4-ol
CID 11322182

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol?
The IUPAC name of (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol (CID 102144558) is (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol.
What is the SMILES notation for (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol?
The canonical SMILES for (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol is C=CC[C@H](O)[C@@H](OCOC)[C@@H](C)OCOC.
What is the InChIKey of (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol?
The InChIKey is JXWARBJSKGKDKU-VWYCJHECSA-N. The full InChI is InChI=1S/C11H22O5/c1-5-6-10(12)11(16-8-14-4)9(2)15-7-13-3/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1.
What are the key properties of (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol?
(4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol has a molecular weight of 234.29 g/mol, XLogP of 0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-ol is sourced from PubChem (CID 102144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).