(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol

C16H28O4 — CID 89282811

IUPAC(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
SMILESC=C(O)[C@H](C)C[C@H](O)CC[C@@H]1OC(CCCO)CC1=C
InChIInChI=1S/C16H28O4/c1-11(13(3)18)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-17/h11,14-19H,2-10H2,1H3/t11-,14-,15?,16+/m1/s1
InChIKeyCBUOWKVNYVPQKI-PHCYYKABSA-N
MW284.40 g/mol
LogP2.71
Rot. Bonds9

About (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol

(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol (PubChem CID 89282811) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol.

Molecular Properties

Compound Name(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
PubChem CID89282811
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol
SMILESC=C(O)[C@H](C)C[C@H](O)CC[C@@H]1OC(CCCO)CC1=C
InChIInChI=1S/C16H28O4/c1-11(13(3)18)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-17/h11,14-19H,2-10H2,1H3/t11-,14-,15?,16+/m1/s1
InChIKeyCBUOWKVNYVPQKI-PHCYYKABSA-N
XLogP2.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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]-3-methylhept-1-ene-2,5-diol?
The IUPAC name of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol (CID 89282811) is (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol.
What is the SMILES notation for (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol?
The canonical SMILES for (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol is C=C(O)[C@H](C)C[C@H](O)CC[C@@H]1OC(CCCO)CC1=C.
What is the InChIKey of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol?
The InChIKey is CBUOWKVNYVPQKI-PHCYYKABSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(13(3)18)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-17/h11,14-19H,2-10H2,1H3/t11-,14-,15?,16+/m1/s1.
What are the key properties of (3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol?
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-ene-2,5-diol has a molecular weight of 284.40 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 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]-3-methylhept-1-ene-2,5-diol is sourced from PubChem (CID 89282811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).