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

C20H32O5 — CID 58077826

IUPAC(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
SMILESC/C=C/[C@@H]1OC2(CCCCC2)OC1[C@@H](O)C1COC2(CCCCC2)O1
InChIInChI=1S/C20H32O5/c1-2-9-15-18(25-20(23-15)12-7-4-8-13-20)17(21)16-14-22-19(24-16)10-5-3-6-11-19/h2,9,15-18,21H,3-8,10-14H2,1H3/b9-2+/t15-,16?,17-,18?/m0/s1
InChIKeyHCJYHRYCNJMUCW-HSJGIDPYSA-N
MW352.47 g/mol
LogP3.44
Rot. Bonds3

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

(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol (PubChem CID 58077826) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol.

Molecular Properties

Compound Name(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
PubChem CID58077826
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
SMILESC/C=C/[C@@H]1OC2(CCCCC2)OC1[C@@H](O)C1COC2(CCCCC2)O1
InChIInChI=1S/C20H32O5/c1-2-9-15-18(25-20(23-15)12-7-4-8-13-20)17(21)16-14-22-19(24-16)10-5-3-6-11-19/h2,9,15-18,21H,3-8,10-14H2,1H3/b9-2+/t15-,16?,17-,18?/m0/s1
InChIKeyHCJYHRYCNJMUCW-HSJGIDPYSA-N
XLogP3.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The IUPAC name of (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) is (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol.
What is the SMILES notation for (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The canonical SMILES for (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol is C/C=C/[C@@H]1OC2(CCCCC2)OC1[C@@H](O)C1COC2(CCCCC2)O1.
What is the InChIKey of (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
The InChIKey is HCJYHRYCNJMUCW-HSJGIDPYSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-9-15-18(25-20(23-15)12-7-4-8-13-20)17(21)16-14-22-19(24-16)10-5-3-6-11-19/h2,9,15-18,21H,3-8,10-14H2,1H3/b9-2+/t15-,16?,17-,18?/m0/s1.
What are the key properties of (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol?
(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol has a molecular weight of 352.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,4-dioxaspiro[4.5]decan-3-yl-[(2S)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol is sourced from PubChem (CID 58077826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).