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

C20H32O5 — CID 12004579

IUPAC(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
SMILESC=C1C2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3O
InChIInChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12-,13?,14+,15-,16-,18-,19+,20+/m1/s1
InChIKeyKEOQZUCOGXIEQR-FVGJWDIPSA-N
MW352.47 g/mol
LogP0.97
Rot. Bonds

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

(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol (PubChem CID 12004579) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol.

Molecular Properties

Compound Name(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
PubChem CID12004579
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
SMILESC=C1C2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3O
InChIInChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12-,13?,14+,15-,16-,18-,19+,20+/m1/s1
InChIKeyKEOQZUCOGXIEQR-FVGJWDIPSA-N
XLogP0.97
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol?
The IUPAC name of (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol (CID 12004579) is (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol.
What is the SMILES notation for (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol?
The canonical SMILES for (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol is C=C1C2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3O.
What is the InChIKey of (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol?
The InChIKey is KEOQZUCOGXIEQR-FVGJWDIPSA-N. The full InChI is InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12-,13?,14+,15-,16-,18-,19+,20+/m1/s1.
What are the key properties of (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol?
(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol has a molecular weight of 352.47 g/mol, XLogP of 0.97, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol is sourced from PubChem (CID 12004579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).