(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol

C11H20O5 — CID 11195627

IUPAC(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol
SMILESC=C[C@@H](O)[C@H](OCOC)[C@H](C=C)OCOC
InChIInChI=1S/C11H20O5/c1-5-9(12)11(16-8-14-4)10(6-2)15-7-13-3/h5-6,9-12H,1-2,7-8H2,3-4H3/t9-,10+,11+/m1/s1
InChIKeyIMSSXRHLYLQPHU-VWYCJHECSA-N
MW232.28 g/mol
LogP0.70
Rot. Bonds10

About (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol

(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol (PubChem CID 11195627) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol
PubChem CID11195627
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol
SMILESC=C[C@@H](O)[C@H](OCOC)[C@H](C=C)OCOC
InChIInChI=1S/C11H20O5/c1-5-9(12)11(16-8-14-4)10(6-2)15-7-13-3/h5-6,9-12H,1-2,7-8H2,3-4H3/t9-,10+,11+/m1/s1
InChIKeyIMSSXRHLYLQPHU-VWYCJHECSA-N
XLogP0.70
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.70
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

2H-Pyran-2-methanol, 3,6-dihydro-3-hydroxy-6-(1-methylethoxy)-
CID 546113
4-Penten-2-ol, 3-[(2-methoxyethoxy)methoxy]-, (2S,3S)-
CID 11424055
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
(2R,4S)-4-(methoxymethoxy)hex-5-en-2-ol
CID 56834401
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118
(2E,4R,5S,6E)-4-(methoxymethoxy)undeca-2,6-dien-5-ol
CID 10466332
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11263931
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11745296
(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11805416
4-(Methoxymethoxy)hex-5-en-3-ol
CID 12916897
4-(Methoxymethoxy)-2-methylhex-5-en-3-ol
CID 12916901
3-(Methoxymethoxy)oct-1-en-4-ol
CID 13025034

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol?
The IUPAC name of (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol (CID 11195627) is (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol.
What is the SMILES notation for (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol?
The canonical SMILES for (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol is C=C[C@@H](O)[C@H](OCOC)[C@H](C=C)OCOC.
What is the InChIKey of (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol?
The InChIKey is IMSSXRHLYLQPHU-VWYCJHECSA-N. The full InChI is InChI=1S/C11H20O5/c1-5-9(12)11(16-8-14-4)10(6-2)15-7-13-3/h5-6,9-12H,1-2,7-8H2,3-4H3/t9-,10+,11+/m1/s1.
What are the key properties of (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol?
(3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol has a molecular weight of 232.28 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4,5-bis(methoxymethoxy)hepta-1,6-dien-3-ol is sourced from PubChem (CID 11195627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).