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

C21H36O5 — CID 122217449

IUPAC(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H36O5/c1-9-21(8,12-10-11-14(2)3)18(22)17-16(25-20(6,7)26-17)15-13-23-19(4,5)24-15/h9,11,15-18,22H,1,10,12-13H2,2-8H3/t15-,16+,17-,18-,21-/m1/s1
InChIKeyLYCVXXBMSKNKFU-NAIAOIPJSA-N
MW368.51 g/mol
LogP3.96
Rot. Bonds7

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

(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (PubChem CID 122217449) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
PubChem CID122217449
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H36O5/c1-9-21(8,12-10-11-14(2)3)18(22)17-16(25-20(6,7)26-17)15-13-23-19(4,5)24-15/h9,11,15-18,22H,1,10,12-13H2,2-8H3/t15-,16+,17-,18-,21-/m1/s1
InChIKeyLYCVXXBMSKNKFU-NAIAOIPJSA-N
XLogP3.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 102161205
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-ethenylphenyl)methanol
CID 100946832
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
[(2R)-2-[(4R,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
CID 25140842
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The IUPAC name of (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (CID 122217449) is (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.
What is the SMILES notation for (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The canonical SMILES for (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is C=C[C@](C)(CCC=C(C)C)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The InChIKey is LYCVXXBMSKNKFU-NAIAOIPJSA-N. The full InChI is InChI=1S/C21H36O5/c1-9-21(8,12-10-11-14(2)3)18(22)17-16(25-20(6,7)26-17)15-13-23-19(4,5)24-15/h9,11,15-18,22H,1,10,12-13H2,2-8H3/t15-,16+,17-,18-,21-/m1/s1.
What are the key properties of (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol has a molecular weight of 368.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is sourced from PubChem (CID 122217449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).