(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol

C20H32O8 — CID 21124801

IUPAC(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol
SMILESCC1(C)[C@H]2O[C@H]2C2C1(O)[C@H](O)[C@@H](O)[C@]13C[C@@](C)(O)[C@H](CC[C@]1(O)C2(C)O)[C@H]3O
InChIInChI=1S/C20H32O8/c1-15(2)14-9(28-14)10-17(4,25)19(26)6-5-8-11(21)18(19,7-16(8,3)24)12(22)13(23)20(10,15)27/h8-14,21-27H,5-7H2,1-4H3/t8-,9+,10?,11-,12-,13-,14+,16-,17?,18-,19+,20?/m1/s1
InChIKeyXSEQBUVOXWTHGU-SSZKPSDGSA-N
MW400.47 g/mol
LogP-1.73
Rot. Bonds

About (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol

(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol (PubChem CID 21124801) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol.

Molecular Properties

Compound Name(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol
PubChem CID21124801
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol
SMILESCC1(C)[C@H]2O[C@H]2C2C1(O)[C@H](O)[C@@H](O)[C@]13C[C@@](C)(O)[C@H](CC[C@]1(O)C2(C)O)[C@H]3O
InChIInChI=1S/C20H32O8/c1-15(2)14-9(28-14)10-17(4,25)19(26)6-5-8-11(21)18(19,7-16(8,3)24)12(22)13(23)20(10,15)27/h8-14,21-27H,5-7H2,1-4H3/t8-,9+,10?,11-,12-,13-,14+,16-,17?,18-,19+,20?/m1/s1
InChIKeyXSEQBUVOXWTHGU-SSZKPSDGSA-N
XLogP-1.73
TPSA154.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 5-1.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol with MolForge

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Related Compounds

(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
CID 129010919
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
CID 74053734
[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 3-hydroxy-2-methylbutanoate
CID 74399786
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(1R,3R,4R,6S,10S,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-8-ene-3,4,6,10,14,16-hexol
CID 101229265
(1R,3R,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,10,14,16-hexol
CID 101229264
(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate
CID 139044103
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
CID 23251839
2,2,3,3-tetramethylcyclopentan-1-ol
CID 20584587
(1S,2R,3R,5S,7R,9S,12S,13S,17S)-2-hydroxy-17-methyl-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadecane-6,16-dione
CID 10403586
(1R,2S,3S,5S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-3-ol
CID 91746522

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol?
The IUPAC name of (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol (CID 21124801) is (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol.
What is the SMILES notation for (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol?
The canonical SMILES for (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol is CC1(C)[C@H]2O[C@H]2C2C1(O)[C@H](O)[C@@H](O)[C@]13C[C@@](C)(O)[C@H](CC[C@]1(O)C2(C)O)[C@H]3O.
What is the InChIKey of (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol?
The InChIKey is XSEQBUVOXWTHGU-SSZKPSDGSA-N. The full InChI is InChI=1S/C20H32O8/c1-15(2)14-9(28-14)10-17(4,25)19(26)6-5-8-11(21)18(19,7-16(8,3)24)12(22)13(23)20(10,15)27/h8-14,21-27H,5-7H2,1-4H3/t8-,9+,10?,11-,12-,13-,14+,16-,17?,18-,19+,20?/m1/s1.
What are the key properties of (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol?
(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol has a molecular weight of 400.47 g/mol, XLogP of -1.73, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol is sourced from PubChem (CID 21124801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).