(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol

C20H32O4 — CID 102059842

IUPAC(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol
SMILESC[C@@]1(CO)[C@H]2C[C@H](O)[C@]34C=C(CO)[C@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4
InChIInChI=1S/C20H32O4/c1-18-6-5-16(23)19(2,11-22)15(18)7-17(24)20-8-12(3-4-14(18)20)13(9-20)10-21/h9,12,14-17,21-24H,3-8,10-11H2,1-2H3/t12-,14+,15+,16-,17+,18+,19-,20-/m1/s1
InChIKeyHCTUZNMZWMKOBW-XTSCITRTSA-N
MW336.47 g/mol
LogP1.86
Rot. Bonds2

About (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol

(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol (PubChem CID 102059842) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol.

Molecular Properties

Compound Name(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol
PubChem CID102059842
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol
SMILESC[C@@]1(CO)[C@H]2C[C@H](O)[C@]34C=C(CO)[C@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4
InChIInChI=1S/C20H32O4/c1-18-6-5-16(23)19(2,11-22)15(18)7-17(24)20-8-12(3-4-14(18)20)13(9-20)10-21/h9,12,14-17,21-24H,3-8,10-11H2,1-2H3/t12-,14+,15+,16-,17+,18+,19-,20-/m1/s1
InChIKeyHCTUZNMZWMKOBW-XTSCITRTSA-N
XLogP1.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol?
The IUPAC name of (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol (CID 102059842) is (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol.
What is the SMILES notation for (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol?
The canonical SMILES for (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol is C[C@@]1(CO)[C@H]2C[C@H](O)[C@]34C=C(CO)[C@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4.
What is the InChIKey of (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol?
The InChIKey is HCTUZNMZWMKOBW-XTSCITRTSA-N. The full InChI is InChI=1S/C20H32O4/c1-18-6-5-16(23)19(2,11-22)15(18)7-17(24)20-8-12(3-4-14(18)20)13(9-20)10-21/h9,12,14-17,21-24H,3-8,10-11H2,1-2H3/t12-,14+,15+,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol?
(1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol has a molecular weight of 336.47 g/mol, XLogP of 1.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6R,9S,10S,13R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,6-diol is sourced from PubChem (CID 102059842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).