(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one

C16H24O5 — CID 162951159

IUPAC(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
SMILESCO[C@@]12C[C@@]34CC(=O)O[C@@]3(C[C@H](O)[C@@H]4C)[C@@](C)(CO1)[C@H]2C
InChIInChI=1S/C16H24O5/c1-9-11(17)5-16-13(3)8-20-15(19-4,10(13)2)7-14(9,16)6-12(18)21-16/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,13-,14+,15-,16-/m0/s1
InChIKeyIWHIXZPOKSTUOA-QQRSBFTGSA-N
MW296.36 g/mol
LogP1.48
Rot. Bonds1

About (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one

(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one (PubChem CID 162951159) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one.

Molecular Properties

Compound Name(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
PubChem CID162951159
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
SMILESCO[C@@]12C[C@@]34CC(=O)O[C@@]3(C[C@H](O)[C@@H]4C)[C@@](C)(CO1)[C@H]2C
InChIInChI=1S/C16H24O5/c1-9-11(17)5-16-13(3)8-20-15(19-4,10(13)2)7-14(9,16)6-12(18)21-16/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,13-,14+,15-,16-/m0/s1
InChIKeyIWHIXZPOKSTUOA-QQRSBFTGSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one with MolForge

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Related Compounds

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CID 162861649
(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
CID 163106541
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CID 15974475
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CID 10957542
(1R,10R)-4-hydroxy-4,5,5,10-tetramethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
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CID 89169125
(1S,2S,6S,7R,9S,15S)-15-hydroxy-2,6,9-trimethyl-4,8,13-trioxapentacyclo[7.4.2.01,10.02,6.07,10]pentadecane-5,12-dione
CID 58682004
(1R,7S,9S)-15-hydroxy-2,6,9-trimethyl-4,8,13-trioxapentacyclo[7.4.2.01,10.02,6.07,10]pentadecane-5,12-dione
CID 71013011
(1R,5R,6S,8R,15R)-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-ene-3,10-dione
CID 162891457
(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10560019
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CID 11735637
(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
CID 162861618

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one?
The IUPAC name of (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one (CID 162951159) is (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one.
What is the SMILES notation for (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one?
The canonical SMILES for (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one is CO[C@@]12C[C@@]34CC(=O)O[C@@]3(C[C@H](O)[C@@H]4C)[C@@](C)(CO1)[C@H]2C.
What is the InChIKey of (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one?
The InChIKey is IWHIXZPOKSTUOA-QQRSBFTGSA-N. The full InChI is InChI=1S/C16H24O5/c1-9-11(17)5-16-13(3)8-20-15(19-4,10(13)2)7-14(9,16)6-12(18)21-16/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,13-,14+,15-,16-/m0/s1.
What are the key properties of (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one?
(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one has a molecular weight of 296.36 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one is sourced from PubChem (CID 162951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).