(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde

C21H32O6 — CID 157384637

IUPAC(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
SMILESC[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H32O6/c1-14(16-13-23-20(25-16)8-4-2-5-9-20)17-19(18-15(12-22)24-18)27-21(26-17)10-6-3-7-11-21/h12,14-19H,2-11,13H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyMRXCLVLNJDJEGL-QZIZDEJHSA-N
MW380.48 g/mol
LogP3.11
Rot. Bonds4

About (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde

(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde (PubChem CID 157384637) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
PubChem CID157384637
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
SMILESC[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H32O6/c1-14(16-13-23-20(25-16)8-4-2-5-9-20)17-19(18-15(12-22)24-18)27-21(26-17)10-6-3-7-11-21/h12,14-19H,2-11,13H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyMRXCLVLNJDJEGL-QZIZDEJHSA-N
XLogP3.11
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde (CID 157384637) is (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde is C[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The InChIKey is MRXCLVLNJDJEGL-QZIZDEJHSA-N. The full InChI is InChI=1S/C21H32O6/c1-14(16-13-23-20(25-16)8-4-2-5-9-20)17-19(18-15(12-22)24-18)27-21(26-17)10-6-3-7-11-21/h12,14-19H,2-11,13H2,1H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
(2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde has a molecular weight of 380.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde is sourced from PubChem (CID 157384637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).