(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol

C16H30O4 — CID 102202843

IUPAC(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol
SMILESC=CC[C@H](O)C[C@@H]1O[C@H](CC(O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C16H30O4/c1-5-7-12(18)9-15-16(3,4)14(19)10-13(20-15)8-11(17)6-2/h5,11-15,17-19H,1,6-10H2,2-4H3/t11?,12-,13+,14-,15-/m0/s1
InChIKeyMDTNRFQZODVEHJ-CHZLEKFTSA-N
MW286.41 g/mol
LogP2.02
Rot. Bonds7

About (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol

(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol (PubChem CID 102202843) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol
PubChem CID102202843
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol
SMILESC=CC[C@H](O)C[C@@H]1O[C@H](CC(O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C16H30O4/c1-5-7-12(18)9-15-16(3,4)14(19)10-13(20-15)8-11(17)6-2/h5,11-15,17-19H,1,6-10H2,2-4H3/t11?,12-,13+,14-,15-/m0/s1
InChIKeyMDTNRFQZODVEHJ-CHZLEKFTSA-N
XLogP2.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2R,4S,6S)-4-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-ol
CID 54753822
(3S)-hex-5-en-3-ol
CID 10749148
hex-5-en-3-ol
CID 158321330
1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol
CID 58797942
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 102443435
(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 56849902
(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
CID 72945076
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one
CID 71064928
1-cyclohexylpent-4-en-2-ol
CID 13166988
(5Z)-6-methylnona-5,8-dien-3-ol
CID 59545208
(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
CID 158602354

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol?
The IUPAC name of (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol (CID 102202843) is (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol.
What is the SMILES notation for (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol?
The canonical SMILES for (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol is C=CC[C@H](O)C[C@@H]1O[C@H](CC(O)CC)C[C@H](O)C1(C)C.
What is the InChIKey of (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol?
The InChIKey is MDTNRFQZODVEHJ-CHZLEKFTSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-7-12(18)9-15-16(3,4)14(19)10-13(20-15)8-11(17)6-2/h5,11-15,17-19H,1,6-10H2,2-4H3/t11?,12-,13+,14-,15-/m0/s1.
What are the key properties of (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol?
(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol has a molecular weight of 286.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol is sourced from PubChem (CID 102202843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).