(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol

C20H30O5 — CID 127040858

IUPAC(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol
SMILESC=C1[C@@H]2[C@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)[C@H]3O
InChIInChI=1S/C20H30O5/c1-9-7-19-8-13(21)20(25)14(15(22)17(24)18(20,3)4)10(2)12(19)6-5-11(9)16(19)23/h7,11-17,21-25H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15-,16+,17-,19+,20+/m0/s1
InChIKeyOIFHQQMEVVIQFJ-CFVOLMPBSA-N
MW350.46 g/mol
LogP0.75
Rot. Bonds

About (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol

(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol (PubChem CID 127040858) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol.

Molecular Properties

Compound Name(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol
PubChem CID127040858
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol
SMILESC=C1[C@@H]2[C@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)[C@H]3O
InChIInChI=1S/C20H30O5/c1-9-7-19-8-13(21)20(25)14(15(22)17(24)18(20,3)4)10(2)12(19)6-5-11(9)16(19)23/h7,11-17,21-25H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15-,16+,17-,19+,20+/m0/s1
InChIKeyOIFHQQMEVVIQFJ-CFVOLMPBSA-N
XLogP0.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol?
The IUPAC name of (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol (CID 127040858) is (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol.
What is the SMILES notation for (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol?
The canonical SMILES for (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol is C=C1[C@@H]2[C@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)[C@H]3O.
What is the InChIKey of (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol?
The InChIKey is OIFHQQMEVVIQFJ-CFVOLMPBSA-N. The full InChI is InChI=1S/C20H30O5/c1-9-7-19-8-13(21)20(25)14(15(22)17(24)18(20,3)4)10(2)12(19)6-5-11(9)16(19)23/h7,11-17,21-25H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15-,16+,17-,19+,20+/m0/s1.
What are the key properties of (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol?
(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol has a molecular weight of 350.46 g/mol, XLogP of 0.75, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol is sourced from PubChem (CID 127040858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).