ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate

C17H26O3 — CID 10084962

IUPACethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
SMILESC=C1C[C@]2(O)CCCC[C@@]23CCC[C@H](C(=O)OCC)[C@@H]13
InChIInChI=1S/C17H26O3/c1-3-20-15(18)13-7-6-9-16-8-4-5-10-17(16,19)11-12(2)14(13)16/h13-14,19H,2-11H2,1H3/t13-,14+,16-,17+/m0/s1
InChIKeyFKUDPXZSEKHWDR-HDEZJCGLSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds2

About ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate

ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate (PubChem CID 10084962) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
PubChem CID10084962
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
SMILESC=C1C[C@]2(O)CCCC[C@@]23CCC[C@H](C(=O)OCC)[C@@H]13
InChIInChI=1S/C17H26O3/c1-3-20-15(18)13-7-6-9-16-8-4-5-10-17(16,19)11-12(2)14(13)16/h13-14,19H,2-11H2,1H3/t13-,14+,16-,17+/m0/s1
InChIKeyFKUDPXZSEKHWDR-HDEZJCGLSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate with MolForge

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Related Compounds

Fomefficinic acid E
CID 139583691
Bipolenin K
CID 146683534
5-(2-Ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 144518158
ethyl (4aR,6E,6aR,7S,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
CID 9985417
ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10007489
ethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10030860
ethyl 2-[(1R,2E,3aS,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10256792
ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10333795
ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10354867
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536
ethyl (1S,3aR,7aS)-3a-hydroxy-5,5-dimethyl-7-methylidene-1,2,3,4,6,7a-hexahydroindene-1-carboxylate
CID 11807156
ethyl 2-[(3aR,4S,7R,7aR)-3a-hydroxy-7,7a-dimethyl-2-methylidene-4-propan-2-yl-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 101702338

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate?
The IUPAC name of ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate (CID 10084962) is ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate.
What is the SMILES notation for ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate?
The canonical SMILES for ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate is C=C1C[C@]2(O)CCCC[C@@]23CCC[C@H](C(=O)OCC)[C@@H]13.
What is the InChIKey of ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate?
The InChIKey is FKUDPXZSEKHWDR-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-20-15(18)13-7-6-9-16-8-4-5-10-17(16,19)11-12(2)14(13)16/h13-14,19H,2-11H2,1H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate?
ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate is sourced from PubChem (CID 10084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).