tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C22H38O7 — CID 11796075

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO
InChIInChI=1S/C22H38O7/c1-14(15(2)12-23)7-18-11-21(6,26)13-22(28-18)10-16(24)8-17(27-22)9-19(25)29-20(3,4)5/h15-18,23-24,26H,1,7-13H2,2-6H3/t15-,16-,17+,18-,21-,22+/m0/s1
InChIKeyIVLZIYUZDRZOKW-DSLZYOQDSA-N
MW414.54 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11796075) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11796075
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO
InChIInChI=1S/C22H38O7/c1-14(15(2)12-23)7-18-11-21(6,26)13-22(28-18)10-16(24)8-17(27-22)9-19(25)29-20(3,4)5/h15-18,23-24,26H,1,7-13H2,2-6H3/t15-,16-,17+,18-,21-,22+/m0/s1
InChIKeyIVLZIYUZDRZOKW-DSLZYOQDSA-N
XLogP2.46
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11796075) is tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is IVLZIYUZDRZOKW-DSLZYOQDSA-N. The full InChI is InChI=1S/C22H38O7/c1-14(15(2)12-23)7-18-11-21(6,26)13-22(28-18)10-16(24)8-17(27-22)9-19(25)29-20(3,4)5/h15-18,23-24,26H,1,7-13H2,2-6H3/t15-,16-,17+,18-,21-,22+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 414.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11796075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).