(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one

C22H36O3 — CID 158394538

IUPAC(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCC=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C22H36O3/c1-7-10-20(4)13-17(23)21(5)14(2)8-11-22(15(3)19(20)24)12-9-16(25-6)18(21)22/h7,10,14-18,23H,8-9,11-13H2,1-6H3/t14-,15+,16?,17-,18?,20-,21+,22?/m1/s1
InChIKeyRYIHSHMDTADSKJ-ILUNHDHPSA-N
MW348.53 g/mol
LogP4.39
Rot. Bonds2

About (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158394538) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID158394538
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCC=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C22H36O3/c1-7-10-20(4)13-17(23)21(5)14(2)8-11-22(15(3)19(20)24)12-9-16(25-6)18(21)22/h7,10,14-18,23H,8-9,11-13H2,1-6H3/t14-,15+,16?,17-,18?,20-,21+,22?/m1/s1
InChIKeyRYIHSHMDTADSKJ-ILUNHDHPSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158394538) is (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one is CC=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.
What is the InChIKey of (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is RYIHSHMDTADSKJ-ILUNHDHPSA-N. The full InChI is InChI=1S/C22H36O3/c1-7-10-20(4)13-17(23)21(5)14(2)8-11-22(15(3)19(20)24)12-9-16(25-6)18(21)22/h7,10,14-18,23H,8-9,11-13H2,1-6H3/t14-,15+,16?,17-,18?,20-,21+,22?/m1/s1.
What are the key properties of (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 348.53 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158394538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).