(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol

C20H34O6 — CID 154496830

IUPAC(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyPNXZEOYIDGRIFH-WHXJEJCNSA-N
MW370.49 g/mol
LogP0.17
Rot. Bonds

About (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol

(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (PubChem CID 154496830) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol.

Molecular Properties

Compound Name(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
PubChem CID154496830
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyPNXZEOYIDGRIFH-WHXJEJCNSA-N
XLogP0.17
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The IUPAC name of (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (CID 154496830) is (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol.
What is the SMILES notation for (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The canonical SMILES for (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is CC1(C)[C@@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O.
What is the InChIKey of (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The InChIKey is PNXZEOYIDGRIFH-WHXJEJCNSA-N. The full InChI is InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol has a molecular weight of 370.49 g/mol, XLogP of 0.17, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is sourced from PubChem (CID 154496830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).