(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one

C17H30O4 — CID 89282812

IUPAC(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
SMILESC=C1CC(CCCO)O[C@H]1CC[C@H](C[C@@H](C)C(C)=O)OC
InChIInChI=1S/C17H30O4/c1-12(14(3)19)10-15(20-4)7-8-17-13(2)11-16(21-17)6-5-9-18/h12,15-18H,2,5-11H2,1,3-4H3/t12-,15-,16?,17+/m1/s1
InChIKeyMASNQUCQAGPXGQ-RZSVXVQJSA-N
MW298.42 g/mol
LogP2.88
Rot. Bonds10

About (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one

(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one (PubChem CID 89282812) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one.

Molecular Properties

Compound Name(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
PubChem CID89282812
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
SMILESC=C1CC(CCCO)O[C@H]1CC[C@H](C[C@@H](C)C(C)=O)OC
InChIInChI=1S/C17H30O4/c1-12(14(3)19)10-15(20-4)7-8-17-13(2)11-16(21-17)6-5-9-18/h12,15-18H,2,5-11H2,1,3-4H3/t12-,15-,16?,17+/m1/s1
InChIKeyMASNQUCQAGPXGQ-RZSVXVQJSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one?
The IUPAC name of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one (CID 89282812) is (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one.
What is the SMILES notation for (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one?
The canonical SMILES for (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one is C=C1CC(CCCO)O[C@H]1CC[C@H](C[C@@H](C)C(C)=O)OC.
What is the InChIKey of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one?
The InChIKey is MASNQUCQAGPXGQ-RZSVXVQJSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(14(3)19)10-15(20-4)7-8-17-13(2)11-16(21-17)6-5-9-18/h12,15-18H,2,5-11H2,1,3-4H3/t12-,15-,16?,17+/m1/s1.
What are the key properties of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one?
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one has a molecular weight of 298.42 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one is sourced from PubChem (CID 89282812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).