(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione

C20H28O5 — CID 11439459

IUPAC(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@H]3O
InChIInChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11+,12+,14+,15-,17-,19+,20+/m1/s1
InChIKeyDDRVUIANJNYFMM-INWTTWQBSA-N
MW348.44 g/mol
LogP1.25
Rot. Bonds

About (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione

(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione (PubChem CID 11439459) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione.

Molecular Properties

Compound Name(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
PubChem CID11439459
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@H]3O
InChIInChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11+,12+,14+,15-,17-,19+,20+/m1/s1
InChIKeyDDRVUIANJNYFMM-INWTTWQBSA-N
XLogP1.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione?
The IUPAC name of (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione (CID 11439459) is (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione.
What is the SMILES notation for (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione?
The canonical SMILES for (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione is C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@H]3O.
What is the InChIKey of (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione?
The InChIKey is DDRVUIANJNYFMM-INWTTWQBSA-N. The full InChI is InChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11+,12+,14+,15-,17-,19+,20+/m1/s1.
What are the key properties of (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione?
(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione has a molecular weight of 348.44 g/mol, XLogP of 1.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione is sourced from PubChem (CID 11439459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).