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

C22H38O3 — CID 10383263

IUPAC(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
SMILESC=C[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/C22H38O3/c1-6-16(2)9-10-20-17(3)11-13-22(24-20)14-12-19(5)21(25-22)18(4)8-7-15-23/h6,15-21H,1,7-14H2,2-5H3/t16-,17-,18-,19+,20+,21+,22-/m1/s1
InChIKeyGAXQXSGRCXJWDE-CUCLYRJJSA-N
MW350.54 g/mol
LogP5.53
Rot. Bonds8

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

(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal (PubChem CID 10383263) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-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-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
PubChem CID10383263
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
SMILESC=C[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/C22H38O3/c1-6-16(2)9-10-20-17(3)11-13-22(24-20)14-12-19(5)21(25-22)18(4)8-7-15-23/h6,15-21H,1,7-14H2,2-5H3/t16-,17-,18-,19+,20+,21+,22-/m1/s1
InChIKeyGAXQXSGRCXJWDE-CUCLYRJJSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde
CID 57856202
6-[4-[(4-But-3-enylcyclohexyl)oxymethoxy]cyclohexyl]-3-ethyloxan-2-one
CID 57938229
(1S,3S,4S,5R,6R)-3-ethenyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonane-6-carbaldehyde
CID 89150468
(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
CID 10423922
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
CID 24809394
(4R)-4-[(2S,3S,6S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 101670030
(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 135591838

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-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-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal (CID 10383263) is (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-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-methylpent-4-enyl]-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-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal is C=C[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-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
The InChIKey is GAXQXSGRCXJWDE-CUCLYRJJSA-N. The full InChI is InChI=1S/C22H38O3/c1-6-16(2)9-10-20-17(3)11-13-22(24-20)14-12-19(5)21(25-22)18(4)8-7-15-23/h6,15-21H,1,7-14H2,2-5H3/t16-,17-,18-,19+,20+,21+,22-/m1/s1.
What are the key properties of (4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal?
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal has a molecular weight of 350.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal is sourced from PubChem (CID 10383263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).