(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C24H32O7 — CID 51361445

IUPAC(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O
InChIInChI=1S/C24H32O7/c1-12-15-6-7-16-23(5)17(10-19(31-14(3)26)24(16,11-15)20(12)27)22(4,21(28)29)9-8-18(23)30-13(2)25/h15-19H,1,6-11H2,2-5H3,(H,28,29)/t15-,16+,17-,18+,19+,22-,23+,24-/m1/s1
InChIKeyJMLPJPQQKYBNBI-WXCZESARSA-N
MW432.51 g/mol
LogP3.30
Rot. Bonds3

About (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 51361445) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID51361445
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O
InChIInChI=1S/C24H32O7/c1-12-15-6-7-16-23(5)17(10-19(31-14(3)26)24(16,11-15)20(12)27)22(4,21(28)29)9-8-18(23)30-13(2)25/h15-19H,1,6-11H2,2-5H3,(H,28,29)/t15-,16+,17-,18+,19+,22-,23+,24-/m1/s1
InChIKeyJMLPJPQQKYBNBI-WXCZESARSA-N
XLogP3.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 51361445) is (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O.
What is the InChIKey of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is JMLPJPQQKYBNBI-WXCZESARSA-N. The full InChI is InChI=1S/C24H32O7/c1-12-15-6-7-16-23(5)17(10-19(31-14(3)26)24(16,11-15)20(12)27)22(4,21(28)29)9-8-18(23)30-13(2)25/h15-19H,1,6-11H2,2-5H3,(H,28,29)/t15-,16+,17-,18+,19+,22-,23+,24-/m1/s1.
What are the key properties of (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 432.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,8S,9S,10S,13R)-2,8-diacetyloxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 51361445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).