(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

C16H24O5 — CID 162853208

IUPAC(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESCO[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@]23O[C@@]2(C)[C@@H](O)C[C@H]31
InChIInChI=1S/C16H24O5/c1-8-9-5-6-14(2,19-4)10-7-11(17)15(3)16(10,21-15)12(9)20-13(8)18/h8-12,17H,5-7H2,1-4H3/t8-,9+,10+,11+,12-,14-,15+,16+/m1/s1
InChIKeyQXNDKOLAXZTWBH-IAZUCRSISA-N
MW296.36 g/mol
LogP1.27
Rot. Bonds1

About (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (PubChem CID 162853208) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
PubChem CID162853208
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESCO[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@]23O[C@@]2(C)[C@@H](O)C[C@H]31
InChIInChI=1S/C16H24O5/c1-8-9-5-6-14(2,19-4)10-7-11(17)15(3)16(10,21-15)12(9)20-13(8)18/h8-12,17H,5-7H2,1-4H3/t8-,9+,10+,11+,12-,14-,15+,16+/m1/s1
InChIKeyQXNDKOLAXZTWBH-IAZUCRSISA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one with MolForge

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Related Compounds

(3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14413453
(3R,3aS,5aS,6R,9aS,9bR)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163009014
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 155521064
(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
CID 67751811
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(1R,2R,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938058
4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
CID 162999465
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The IUPAC name of (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (CID 162853208) is (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.
What is the SMILES notation for (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The canonical SMILES for (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is CO[C@]1(C)CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@]23O[C@@]2(C)[C@@H](O)C[C@H]31.
What is the InChIKey of (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The InChIKey is QXNDKOLAXZTWBH-IAZUCRSISA-N. The full InChI is InChI=1S/C16H24O5/c1-8-9-5-6-14(2,19-4)10-7-11(17)15(3)16(10,21-15)12(9)20-13(8)18/h8-12,17H,5-7H2,1-4H3/t8-,9+,10+,11+,12-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one has a molecular weight of 296.36 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is sourced from PubChem (CID 162853208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).