(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate

C20H26O6 — CID 89030219

IUPAC(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
SMILESC=CC(=O)OC1=CC(C(=O)OC23CC4(C)CC(O)(CC(O)(C4)C2C)C3)C1
InChIInChI=1S/C20H26O6/c1-4-15(21)25-14-5-13(6-14)16(22)26-20-9-17(3)7-18(23,11-20)10-19(24,8-17)12(20)2/h4-5,12-13,23-24H,1,6-11H2,2-3H3
InChIKeyOIENFHSROSUBEG-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.00
Rot. Bonds4

About (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate

(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate (PubChem CID 89030219) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Name(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
PubChem CID89030219
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
SMILESC=CC(=O)OC1=CC(C(=O)OC23CC4(C)CC(O)(CC(O)(C4)C2C)C3)C1
InChIInChI=1S/C20H26O6/c1-4-15(21)25-14-5-13(6-14)16(22)26-20-9-17(3)7-18(23,11-20)10-19(24,8-17)12(20)2/h4-5,12-13,23-24H,1,6-11H2,2-3H3
InChIKeyOIENFHSROSUBEG-UHFFFAOYSA-N
XLogP2.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The IUPAC name of (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate (CID 89030219) is (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate.
What is the SMILES notation for (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The canonical SMILES for (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate is C=CC(=O)OC1=CC(C(=O)OC23CC4(C)CC(O)(CC(O)(C4)C2C)C3)C1.
What is the InChIKey of (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The InChIKey is OIENFHSROSUBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-15(21)25-14-5-13(6-14)16(22)26-20-9-17(3)7-18(23,11-20)10-19(24,8-17)12(20)2/h4-5,12-13,23-24H,1,6-11H2,2-3H3.
What are the key properties of (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 89030219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).