(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol

C17H30O3 — CID 58077763

IUPAC(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
SMILESC=C(C)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C17H30O3/c1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18/h13,15-19H,1,4-11H2,2-3H3/t13?,15-,16+,17+/m1/s1
InChIKeyDBPLRNFCLXAFAV-AVMKKKNMSA-N
MW282.42 g/mol
LogP3.22
Rot. Bonds9

About (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol

(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol (PubChem CID 58077763) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
PubChem CID58077763
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
SMILESC=C(C)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C17H30O3/c1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18/h13,15-19H,1,4-11H2,2-3H3/t13?,15-,16+,17+/m1/s1
InChIKeyDBPLRNFCLXAFAV-AVMKKKNMSA-N
XLogP3.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The IUPAC name of (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol (CID 58077763) is (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol.
What is the SMILES notation for (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The canonical SMILES for (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol is C=C(C)C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The InChIKey is DBPLRNFCLXAFAV-AVMKKKNMSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)13(3)10-15(19)7-8-17-14(4)11-16(20-17)6-5-9-18/h13,15-19H,1,4-11H2,2-3H3/t13?,15-,16+,17+/m1/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol has a molecular weight of 282.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol is sourced from PubChem (CID 58077763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).