(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol

C15H30O3 — CID 11021562

IUPAC(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol
SMILESC=CC[C@H](CO)[C@H](C)CC[C@H](OCOC)C(C)C
InChIInChI=1S/C15H30O3/c1-6-7-14(10-16)13(4)8-9-15(12(2)3)18-11-17-5/h6,12-16H,1,7-11H2,2-5H3/t13-,14-,15+/m1/s1
InChIKeyQRLCMGVEXSLSRC-KFWWJZLASA-N
MW258.40 g/mol
LogP3.23
Rot. Bonds11

About (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol

(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol (PubChem CID 11021562) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol.

Molecular Properties

Compound Name(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol
PubChem CID11021562
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol
SMILESC=CC[C@H](CO)[C@H](C)CC[C@H](OCOC)C(C)C
InChIInChI=1S/C15H30O3/c1-6-7-14(10-16)13(4)8-9-15(12(2)3)18-11-17-5/h6,12-16H,1,7-11H2,2-5H3/t13-,14-,15+/m1/s1
InChIKeyQRLCMGVEXSLSRC-KFWWJZLASA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol?
The IUPAC name of (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol (CID 11021562) is (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol.
What is the SMILES notation for (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol?
The canonical SMILES for (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol is C=CC[C@H](CO)[C@H](C)CC[C@H](OCOC)C(C)C.
What is the InChIKey of (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol?
The InChIKey is QRLCMGVEXSLSRC-KFWWJZLASA-N. The full InChI is InChI=1S/C15H30O3/c1-6-7-14(10-16)13(4)8-9-15(12(2)3)18-11-17-5/h6,12-16H,1,7-11H2,2-5H3/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol?
(2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol has a molecular weight of 258.40 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-(methoxymethoxy)-3,7-dimethyl-2-prop-2-enyloctan-1-ol is sourced from PubChem (CID 11021562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).