[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate

C17H26O3 — CID 20648003

IUPAC[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@]12CCCC[C@]1(O)C[C@@H]1CCCC[C@@H]1C2
InChIInChI=1S/C17H26O3/c1-2-15(18)20-17-10-6-5-9-16(17,19)11-13-7-3-4-8-14(13)12-17/h2,13-14,19H,1,3-12H2/t13-,14+,16-,17+/m0/s1
InChIKeyHXDBBDZREAUEEE-HDEZJCGLSA-N
MW278.39 g/mol
LogP3.36
Rot. Bonds2

About [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate

[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate (PubChem CID 20648003) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
PubChem CID20648003
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@]12CCCC[C@]1(O)C[C@@H]1CCCC[C@@H]1C2
InChIInChI=1S/C17H26O3/c1-2-15(18)20-17-10-6-5-9-16(17,19)11-13-7-3-4-8-14(13)12-17/h2,13-14,19H,1,3-12H2/t13-,14+,16-,17+/m0/s1
InChIKeyHXDBBDZREAUEEE-HDEZJCGLSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate with MolForge

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Related Compounds

1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
(2,2-dihydroxycyclohexyl) prop-2-enoate
CID 156755647
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
(1,3-diaminocyclohexyl) prop-2-enoate
CID 174584266
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate
CID 91156193
2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate
CID 70032504
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
(1-cyclohexyl-2-prop-2-enoyloxycyclohexyl) 2-methylprop-2-enoate
CID 141485230

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate?
The IUPAC name of [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate (CID 20648003) is [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate.
What is the SMILES notation for [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate?
The canonical SMILES for [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate is C=CC(=O)O[C@@]12CCCC[C@]1(O)C[C@@H]1CCCC[C@@H]1C2.
What is the InChIKey of [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate?
The InChIKey is HXDBBDZREAUEEE-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H26O3/c1-2-15(18)20-17-10-6-5-9-16(17,19)11-13-7-3-4-8-14(13)12-17/h2,13-14,19H,1,3-12H2/t13-,14+,16-,17+/m0/s1.
What are the key properties of [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate?
[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate is sourced from PubChem (CID 20648003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).