(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal

C22H38O4 — CID 10451559

IUPAC(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
SMILESCC(=O)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCC=O)O2
InChIInChI=1S/C22H38O4/c1-15(19(5)24)8-9-20-16(2)10-12-22(25-20)13-11-18(4)21(26-22)17(3)7-6-14-23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+/m0/s1
InChIKeySVEKMKBHTOFGLQ-TVEXYEQESA-N
MW366.54 g/mol
LogP4.93
Rot. Bonds8

About (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal

(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal (PubChem CID 10451559) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal.

Molecular Properties

Compound Name(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
PubChem CID10451559
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
SMILESCC(=O)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCC=O)O2
InChIInChI=1S/C22H38O4/c1-15(19(5)24)8-9-20-16(2)10-12-22(25-20)13-11-18(4)21(26-22)17(3)7-6-14-23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+/m0/s1
InChIKeySVEKMKBHTOFGLQ-TVEXYEQESA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal with MolForge

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Related Compounds

(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid
CID 78350428
(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
CID 57268503
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
CID 58900742
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
CID 58900746
(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
CID 68953472
tert-butyl (3R)-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]-3-methylbutanoate
CID 89568418
1-[(4R,5S)-6-ethyl-5-[(2S,4S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one
CID 118122864
8-[3-Butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one
CID 130243293
1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one
CID 140675206
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 144843584
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
CID 157282176
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
CID 158065315

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
The IUPAC name of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal (CID 10451559) is (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal.
What is the SMILES notation for (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
The canonical SMILES for (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal is CC(=O)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCC=O)O2.
What is the InChIKey of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
The InChIKey is SVEKMKBHTOFGLQ-TVEXYEQESA-N. The full InChI is InChI=1S/C22H38O4/c1-15(19(5)24)8-9-20-16(2)10-12-22(25-20)13-11-18(4)21(26-22)17(3)7-6-14-23/h14-18,20-21H,6-13H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+/m0/s1.
What are the key properties of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal has a molecular weight of 366.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal is sourced from PubChem (CID 10451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).