(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol

C20H32O3 — CID 53230112

IUPAC(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
SMILESC[C@]1(CO)C[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC4[C@@H](C[C@H]12)[C@@]4(C)C3
InChIInChI=1S/C20H32O3/c1-17(10-21)5-11(22)6-18(2)15-4-12-13-7-20(15,9-19(12,13)3)8-14(23)16(17)18/h11-16,21-23H,4-10H2,1-3H3/t11-,12-,13?,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyMYZKXRZOEDHLRE-BCBIOZTJSA-N
MW320.47 g/mol
LogP2.58
Rot. Bonds1

About (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol

(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol (PubChem CID 53230112) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol.

Molecular Properties

Compound Name(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
PubChem CID53230112
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
SMILESC[C@]1(CO)C[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC4[C@@H](C[C@H]12)[C@@]4(C)C3
InChIInChI=1S/C20H32O3/c1-17(10-21)5-11(22)6-18(2)15-4-12-13-7-20(15,9-19(12,13)3)8-14(23)16(17)18/h11-16,21-23H,4-10H2,1-3H3/t11-,12-,13?,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyMYZKXRZOEDHLRE-BCBIOZTJSA-N
XLogP2.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol?
The IUPAC name of (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol (CID 53230112) is (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol.
What is the SMILES notation for (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol?
The canonical SMILES for (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol is C[C@]1(CO)C[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@]13CC4[C@@H](C[C@H]12)[C@@]4(C)C3.
What is the InChIKey of (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol?
The InChIKey is MYZKXRZOEDHLRE-BCBIOZTJSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(10-21)5-11(22)6-18(2)15-4-12-13-7-20(15,9-19(12,13)3)8-14(23)16(17)18/h11-16,21-23H,4-10H2,1-3H3/t11-,12-,13?,14-,15+,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol?
(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol has a molecular weight of 320.47 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol is sourced from PubChem (CID 53230112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).