(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

C16H24O5 — CID 162986238

IUPAC(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESCO[C@]12C[C@]34O[C@H]3CC[C@@H](C)[C@]4(C)C[C@]1(O)[C@@H](C)C(=O)O2
InChIInChI=1S/C16H24O5/c1-9-5-6-11-15(20-11)8-16(19-4)14(18,7-13(9,15)3)10(2)12(17)21-16/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,13+,14+,15+,16+/m1/s1
InChIKeyUXUCUQOVRVKTIE-CXBUKXBHSA-N
MW296.36 g/mol
LogP1.62
Rot. Bonds1

About (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (PubChem CID 162986238) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
PubChem CID162986238
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESCO[C@]12C[C@]34O[C@H]3CC[C@@H](C)[C@]4(C)C[C@]1(O)[C@@H](C)C(=O)O2
InChIInChI=1S/C16H24O5/c1-9-5-6-11-15(20-11)8-16(19-4)14(18,7-13(9,15)3)10(2)12(17)21-16/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,13+,14+,15+,16+/m1/s1
InChIKeyUXUCUQOVRVKTIE-CXBUKXBHSA-N
XLogP1.62
TPSA68.29 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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one with MolForge

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Related Compounds

[(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-oxo-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
CID 168297505
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
CID 10981453
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11135334
Abiesadine C
CID 46230019
(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
CID 127046358
(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
CID 127047580
(3S,3aS,5aS,6S,9S,9aR,9bS)-6,9,9a-trihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 101673683
(1R,2R,3S,6R,8R,12S,15S)-3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
CID 101713113
(1R,2S,5S,6R,7S,9R,13R)-7-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 101997931
2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
CID 162916298
10-Hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 14166166
Sterebin O
CID 102128883

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The IUPAC name of (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (CID 162986238) is (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.
What is the SMILES notation for (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The canonical SMILES for (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is CO[C@]12C[C@]34O[C@H]3CC[C@@H](C)[C@]4(C)C[C@]1(O)[C@@H](C)C(=O)O2.
What is the InChIKey of (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The InChIKey is UXUCUQOVRVKTIE-CXBUKXBHSA-N. The full InChI is InChI=1S/C16H24O5/c1-9-5-6-11-15(20-11)8-16(19-4)14(18,7-13(9,15)3)10(2)12(17)21-16/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,13+,14+,15+,16+/m1/s1.
What are the key properties of (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one has a molecular weight of 296.36 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is sourced from PubChem (CID 162986238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).