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

C21H36O6 — CID 134971402

IUPAC(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O
InChIInChI=1S/C21H36O6/c1-16(2)13(22)8-18(4)19(5,25)12-7-6-11-15(12)20(26,10-17(11,3)24)9-14(23)21(16,18)27/h11-15,22-27H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-,20+,21+/m1/s1
InChIKeyMBYDKBBXQAQVJR-DOSSQZGDSA-N
MW384.51 g/mol
LogP0.56
Rot. Bonds

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

(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (PubChem CID 134971402) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol.

Molecular Properties

Compound Name(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
PubChem CID134971402
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O
InChIInChI=1S/C21H36O6/c1-16(2)13(22)8-18(4)19(5,25)12-7-6-11-15(12)20(26,10-17(11,3)24)9-14(23)21(16,18)27/h11-15,22-27H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-,20+,21+/m1/s1
InChIKeyMBYDKBBXQAQVJR-DOSSQZGDSA-N
XLogP0.56
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[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,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The IUPAC name of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (CID 134971402) is (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[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,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The canonical SMILES for (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is CC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O.
What is the InChIKey of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The InChIKey is MBYDKBBXQAQVJR-DOSSQZGDSA-N. The full InChI is InChI=1S/C21H36O6/c1-16(2)13(22)8-18(4)19(5,25)12-7-6-11-15(12)20(26,10-17(11,3)24)9-14(23)21(16,18)27/h11-15,22-27H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol has a molecular weight of 384.51 g/mol, XLogP of 0.56, 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,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is sourced from PubChem (CID 134971402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).