(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate

C18H26O6 — CID 174778002

IUPAC(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate
SMILESC=CC(=O)OC(C)C(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H26O6/c1-3-15(20)24-11(2)14(19)9-23-16(21)17-5-12-4-13(6-17)8-18(22,7-12)10-17/h3,11-14,19,22H,1,4-10H2,2H3
InChIKeyHWALHVAPKIFXCJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.34
Rot. Bonds6

About (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate

(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate (PubChem CID 174778002) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate
PubChem CID174778002
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate
SMILESC=CC(=O)OC(C)C(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H26O6/c1-3-15(20)24-11(2)14(19)9-23-16(21)17-5-12-4-13(6-17)8-18(22,7-12)10-17/h3,11-14,19,22H,1,4-10H2,2H3
InChIKeyHWALHVAPKIFXCJ-UHFFFAOYSA-N
XLogP1.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate (CID 174778002) is (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate is C=CC(=O)OC(C)C(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate?
The InChIKey is HWALHVAPKIFXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-15(20)24-11(2)14(19)9-23-16(21)17-5-12-4-13(6-17)8-18(22,7-12)10-17/h3,11-14,19,22H,1,4-10H2,2H3.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate?
(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 174778002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).