(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol

C19H34O4 — CID 11954720

IUPAC(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol
SMILESC=CCCC[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]1[C@@](C)(O)CCCC=C
InChIInChI=1S/C19H34O4/c1-7-9-11-13-18(5,20)15-16(23-17(3,4)22-15)19(6,21)14-12-10-8-2/h7-8,15-16,20-21H,1-2,9-14H2,3-6H3/t15-,16-,18+,19+/m1/s1
InChIKeyLUMHIZLBEQUPKC-FPAYPSAMSA-N
MW326.48 g/mol
LogP3.72
Rot. Bonds10

About (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol

(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol (PubChem CID 11954720) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol
PubChem CID11954720
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol
SMILESC=CCCC[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]1[C@@](C)(O)CCCC=C
InChIInChI=1S/C19H34O4/c1-7-9-11-13-18(5,20)15-16(23-17(3,4)22-15)19(6,21)14-12-10-8-2/h7-8,15-16,20-21H,1-2,9-14H2,3-6H3/t15-,16-,18+,19+/m1/s1
InChIKeyLUMHIZLBEQUPKC-FPAYPSAMSA-N
XLogP3.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 59753786
1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917
2,2-dimethylhept-6-en-1-ol
CID 12063159
(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol
CID 101154486
1,1-bis(trimethylsilyl)hex-5-enyl-trimethylsilane
CID 71440889
2-bromo-2-methylhept-6-enoic acid
CID 14195750
2,3,3-trimethyltetradec-13-en-2-ol
CID 15425796
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439
bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
CID 157204706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol?
The IUPAC name of (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol (CID 11954720) is (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol.
What is the SMILES notation for (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol?
The canonical SMILES for (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol is C=CCCC[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]1[C@@](C)(O)CCCC=C.
What is the InChIKey of (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol?
The InChIKey is LUMHIZLBEQUPKC-FPAYPSAMSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-9-11-13-18(5,20)15-16(23-17(3,4)22-15)19(6,21)14-12-10-8-2/h7-8,15-16,20-21H,1-2,9-14H2,3-6H3/t15-,16-,18+,19+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol?
(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol has a molecular weight of 326.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol is sourced from PubChem (CID 11954720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).