(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol

C20H30O4 — CID 155517803

IUPAC(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
SMILESC=C1[C@@H]2CC[C@@H]3C[C@]2(C=C3CO)C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C
InChIInChI=1S/C20H30O4/c1-11-14-5-4-12-7-19(14,8-13(12)10-21)9-17(23)20(24)15(11)6-16(22)18(20,2)3/h8,12,14-17,21-24H,1,4-7,9-10H2,2-3H3/t12-,14+,15+,16+,17-,19+,20+/m1/s1
InChIKeyTUCIUEMZNGHIDX-OPBOGHROSA-N
MW334.46 g/mol
LogP1.78
Rot. Bonds1

About (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol

(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol (PubChem CID 155517803) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol.

Molecular Properties

Compound Name(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
PubChem CID155517803
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
SMILESC=C1[C@@H]2CC[C@@H]3C[C@]2(C=C3CO)C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C
InChIInChI=1S/C20H30O4/c1-11-14-5-4-12-7-19(14,8-13(12)10-21)9-17(23)20(24)15(11)6-16(22)18(20,2)3/h8,12,14-17,21-24H,1,4-7,9-10H2,2-3H3/t12-,14+,15+,16+,17-,19+,20+/m1/s1
InChIKeyTUCIUEMZNGHIDX-OPBOGHROSA-N
XLogP1.78
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol?
The IUPAC name of (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol (CID 155517803) is (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol.
What is the SMILES notation for (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol?
The canonical SMILES for (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol is C=C1[C@@H]2CC[C@@H]3C[C@]2(C=C3CO)C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C.
What is the InChIKey of (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol?
The InChIKey is TUCIUEMZNGHIDX-OPBOGHROSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-14-5-4-12-7-19(14,8-13(12)10-21)9-17(23)20(24)15(11)6-16(22)18(20,2)3/h8,12,14-17,21-24H,1,4-7,9-10H2,2-3H3/t12-,14+,15+,16+,17-,19+,20+/m1/s1.
What are the key properties of (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol?
(1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol has a molecular weight of 334.46 g/mol, XLogP of 1.78, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S,8S,10S,13R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol is sourced from PubChem (CID 155517803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).