(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C21H38O5 — CID 10339155

IUPAC(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC[C@@H](CCCCCCCCCC[C@H]2OC(C)(C)O[C@@H]2C=O)O1
InChIInChI=1S/C21H38O5/c1-20(2)23-16-17(24-20)13-11-9-7-5-6-8-10-12-14-18-19(15-22)26-21(3,4)25-18/h15,17-19H,5-14,16H2,1-4H3/t17-,18-,19-/m1/s1
InChIKeyDPFAEYBCYUDEQL-GUDVDZBRSA-N
MW370.53 g/mol
LogP4.76
Rot. Bonds12

About (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10339155) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10339155
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC[C@@H](CCCCCCCCCC[C@H]2OC(C)(C)O[C@@H]2C=O)O1
InChIInChI=1S/C21H38O5/c1-20(2)23-16-17(24-20)13-11-9-7-5-6-8-10-12-14-18-19(15-22)26-21(3,4)25-18/h15,17-19H,5-14,16H2,1-4H3/t17-,18-,19-/m1/s1
InChIKeyDPFAEYBCYUDEQL-GUDVDZBRSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]tridecanal
CID 101891752
2-Hexadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 537250
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-2-heptadecanone
CID 538731
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
CID 11602827
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
2,5-Di(pentadecyl)-1,3-dioxolane-2,4-dicarboxylate
CID 57548228
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57558427
(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57660961
(4R,5R)-2,2-dimethyl-5-nonadecyl-1,3-dioxolane-4-carbaldehyde
CID 57864636
5-[2-(2,2-Diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58940394
5-Formyl-octahydro-5'-(1-methoxymethoxy undecyl)-[2.2']-bifuran
CID 76565465
5-[5-[11-(Methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 87579967

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10339155) is (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)OC[C@@H](CCCCCCCCCC[C@H]2OC(C)(C)O[C@@H]2C=O)O1.
What is the InChIKey of (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is DPFAEYBCYUDEQL-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H38O5/c1-20(2)23-16-17(24-20)13-11-9-7-5-6-8-10-12-14-18-19(15-22)26-21(3,4)25-18/h15,17-19H,5-14,16H2,1-4H3/t17-,18-,19-/m1/s1.
What are the key properties of (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 370.53 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10339155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).