(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol

C20H32O6 — CID 11003134

IUPAC(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
SMILESCO/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H32O6/c1-22-13-8-15-18(26-20(24-15)11-6-3-7-12-20)17(21)16-14-23-19(25-16)9-4-2-5-10-19/h8,13,15-18,21H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-,17-,18-/m0/s1
InChIKeyRAIJKJAUDNXFHX-JSEJMPEBSA-N
MW368.47 g/mol
LogP3.03
Rot. Bonds4

About (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol

(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol (PubChem CID 11003134) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol.

Molecular Properties

Compound Name(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
PubChem CID11003134
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
SMILESCO/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H32O6/c1-22-13-8-15-18(26-20(24-15)11-6-3-7-12-20)17(21)16-14-23-19(25-16)9-4-2-5-10-19/h8,13,15-18,21H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-,17-,18-/m0/s1
InChIKeyRAIJKJAUDNXFHX-JSEJMPEBSA-N
XLogP3.03
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol with MolForge

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Related Compounds

(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-(2-methoxyethenyl)-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 135025155
Mannitol, 2,3:5,6-DI-O-isopropylidene-1-C-methylene-1-deoxy-
CID 538746
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 166449270
(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 178184629
(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 12041136
(S)-1-((2S,3R)-3-((S)-Hydroxy((R)-1,4-dioxaspiro[4.5]decan-2-yl)methyl)-1,4-dioxaspiro[4.5]decan-2-yl)prop-2-en-1-ol
CID 49764361
(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 58077826
(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 58940443
(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 58991009
1-[2-(2,2-Dimethyl-1,3-dioxolan-4-yl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 59961755
(1S)-1-[(2S)-3-[(S)-1,4-dioxaspiro[4.5]decan-3-yl(hydroxy)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
CID 68013297
(1R)-1-[(2S)-3-[(S)-1,4-dioxaspiro[4.5]decan-3-yl(hydroxy)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
CID 68013299

Frequently Asked Questions

What is the IUPAC name of (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The IUPAC name of (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol (CID 11003134) is (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol.
What is the SMILES notation for (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The canonical SMILES for (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol is CO/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The InChIKey is RAIJKJAUDNXFHX-JSEJMPEBSA-N. The full InChI is InChI=1S/C20H32O6/c1-22-13-8-15-18(26-20(24-15)11-6-3-7-12-20)17(21)16-14-23-19(25-16)9-4-2-5-10-19/h8,13,15-18,21H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-,17-,18-/m0/s1.
What are the key properties of (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol has a molecular weight of 368.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-[(2S,3R)-2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol is sourced from PubChem (CID 11003134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).