(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid

C21H30O4 — CID 57393094

IUPAC(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C21H30O4/c1-13-16(22)25-18(2)10-6-15-19(3)8-5-9-20(4,17(23)24)14(19)7-11-21(13,15)12-18/h14-15H,1,5-12H2,2-4H3,(H,23,24)/t14-,15-,18-,19+,20+,21+/m0/s1
InChIKeyBALYITFKBWRHPF-KIOJNPINSA-N
MW346.47 g/mol
LogP4.34
Rot. Bonds1

About (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid (PubChem CID 57393094) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID57393094
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C21H30O4/c1-13-16(22)25-18(2)10-6-15-19(3)8-5-9-20(4,17(23)24)14(19)7-11-21(13,15)12-18/h14-15H,1,5-12H2,2-4H3,(H,23,24)/t14-,15-,18-,19+,20+,21+/m0/s1
InChIKeyBALYITFKBWRHPF-KIOJNPINSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid (CID 57393094) is (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid is C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2.
What is the InChIKey of (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
The InChIKey is BALYITFKBWRHPF-KIOJNPINSA-N. The full InChI is InChI=1S/C21H30O4/c1-13-16(22)25-18(2)10-6-15-19(3)8-5-9-20(4,17(23)24)14(19)7-11-21(13,15)12-18/h14-15H,1,5-12H2,2-4H3,(H,23,24)/t14-,15-,18-,19+,20+,21+/m0/s1.
What are the key properties of (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid is sourced from PubChem (CID 57393094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).