(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one

C20H34O2 — CID 70992287

IUPAC(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESCC[C@]1(C)CC[C@]2(C)C(C)CC[C@]3(CCC(=O)C23)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H34O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h13-14,16-17,22H,6-12H2,1-5H3/t13?,14-,16?,17+,18-,19-,20+/m1/s1
InChIKeyTUWQLRPEYVJKTQ-IPYKBHJESA-N
MW306.49 g/mol
LogP4.60
Rot. Bonds1

About (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one

(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 70992287) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID70992287
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESCC[C@]1(C)CC[C@]2(C)C(C)CC[C@]3(CCC(=O)C23)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H34O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h13-14,16-17,22H,6-12H2,1-5H3/t13?,14-,16?,17+,18-,19-,20+/m1/s1
InChIKeyTUWQLRPEYVJKTQ-IPYKBHJESA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one (CID 70992287) is (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one is CC[C@]1(C)CC[C@]2(C)C(C)CC[C@]3(CCC(=O)C23)[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is TUWQLRPEYVJKTQ-IPYKBHJESA-N. The full InChI is InChI=1S/C20H34O2/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h13-14,16-17,22H,6-12H2,1-5H3/t13?,14-,16?,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 306.49 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 70992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).