(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C20H28O4 — CID 162916213

IUPAC(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@H]3[C@@H](O)CC[C@H]([C@@]1(C)CCc1ccoc1)[C@]32C
InChIInChI=1S/C20H28O4/c1-12-10-16-20(3)15(5-4-14(21)17(20)18(22)24-16)19(12,2)8-6-13-7-9-23-11-13/h7,9,11-12,14-17,21H,4-6,8,10H2,1-3H3/t12-,14+,15-,16-,17+,19+,20+/m1/s1
InChIKeyFRKSRKZPPJMBNA-QQQVCQMJSA-N
MW332.44 g/mol
LogP3.58
Rot. Bonds3

About (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 162916213) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID162916213
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@H]3[C@@H](O)CC[C@H]([C@@]1(C)CCc1ccoc1)[C@]32C
InChIInChI=1S/C20H28O4/c1-12-10-16-20(3)15(5-4-14(21)17(20)18(22)24-16)19(12,2)8-6-13-7-9-23-11-13/h7,9,11-12,14-17,21H,4-6,8,10H2,1-3H3/t12-,14+,15-,16-,17+,19+,20+/m1/s1
InChIKeyFRKSRKZPPJMBNA-QQQVCQMJSA-N
XLogP3.58
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one with MolForge

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Related Compounds

(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
(1'S,2R,3'R,4R,4'S,4'aR,8'aS)-4'-[2-(furan-3-yl)ethyl]-2,3',4',8'a-tetramethylspiro[1,3-dioxolane-4,8'-2,3,4a,5,6,7-hexahydro-1H-naphthalene]-1',2-diol
CID 168679656
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
(7S,8R,9S,10R)-9-[2-(furan-3-yl)ethyl]-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-7-ol
CID 163070675
(7S,9S,10R)-9-[2-(furan-3-yl)ethyl]-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-7-ol
CID 11551185
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 162916213) is (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C[C@@H]1C[C@H]2OC(=O)[C@@H]3[C@@H](O)CC[C@H]([C@@]1(C)CCc1ccoc1)[C@]32C.
What is the InChIKey of (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is FRKSRKZPPJMBNA-QQQVCQMJSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-10-16-20(3)15(5-4-14(21)17(20)18(22)24-16)19(12,2)8-6-13-7-9-23-11-13/h7,9,11-12,14-17,21H,4-6,8,10H2,1-3H3/t12-,14+,15-,16-,17+,19+,20+/m1/s1.
What are the key properties of (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 332.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 162916213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).