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

C20H34O5 — CID 102393965

IUPACethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate
SMILESC=C[C@@H]([C@H](C(=O)OCC)[C@@H](O)CCCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H34O5/c1-4-7-11-16(21)18(19(22)23-6-3)15(5-2)17-14-24-20(25-17)12-9-8-10-13-20/h5,15-18,21H,2,4,6-14H2,1,3H3/t15-,16+,17-,18+/m1/s1
InChIKeyREJWUMSVGTWBDG-XDNAFOTISA-N
MW354.49 g/mol
LogP3.59
Rot. Bonds9

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

ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate (PubChem CID 102393965) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate
PubChem CID102393965
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nameethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate
SMILESC=C[C@@H]([C@H](C(=O)OCC)[C@@H](O)CCCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H34O5/c1-4-7-11-16(21)18(19(22)23-6-3)15(5-2)17-14-24-20(25-17)12-9-8-10-13-20/h5,15-18,21H,2,4,6-14H2,1,3H3/t15-,16+,17-,18+/m1/s1
InChIKeyREJWUMSVGTWBDG-XDNAFOTISA-N
XLogP3.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Dec-9-enyl-3-(2-hydroxy-3-methoxypropyl)oxolan-2-one
CID 162891340
ethyl 3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-hydroxyhex-5-enoate
CID 71479665
(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
CID 138970580
methyl 2-[(2S,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]pent-4-enoate
CID 68339523
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
2-(1,1,2-Triethoxyethyl)undec-10-enoic acid
CID 88464592
(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
CID 122514728
(E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docos-13-enoic acid
CID 140157591
tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate
CID 140568474

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate?
The IUPAC name of ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate (CID 102393965) is ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate?
The canonical SMILES for ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate is C=C[C@@H]([C@H](C(=O)OCC)[C@@H](O)CCCC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate?
The InChIKey is REJWUMSVGTWBDG-XDNAFOTISA-N. The full InChI is InChI=1S/C20H34O5/c1-4-7-11-16(21)18(19(22)23-6-3)15(5-2)17-14-24-20(25-17)12-9-8-10-13-20/h5,15-18,21H,2,4,6-14H2,1,3H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate?
ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate has a molecular weight of 354.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enyl]-3-hydroxyheptanoate is sourced from PubChem (CID 102393965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).