benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C27H34O4 — CID 53322093

IUPACbenzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@]1(O)C3
InChIInChI=1S/C27H34O4/c1-18-22(28)26-14-10-20-24(2,21(26)11-15-27(18,30)17-26)12-7-13-25(20,3)23(29)31-16-19-8-5-4-6-9-19/h4-6,8-9,20-21,30H,1,7,10-17H2,2-3H3/t20-,21-,24+,25+,26+,27-/m0/s1
InChIKeyQHSRYLJFKVVACY-BMUFBPOZSA-N
MW422.57 g/mol
LogP4.99
Rot. Bonds3

About benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 53322093) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID53322093
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namebenzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@]1(O)C3
InChIInChI=1S/C27H34O4/c1-18-22(28)26-14-10-20-24(2,21(26)11-15-27(18,30)17-26)12-7-13-25(20,3)23(29)31-16-19-8-5-4-6-9-19/h4-6,8-9,20-21,30H,1,7,10-17H2,2-3H3/t20-,21-,24+,25+,26+,27-/m0/s1
InChIKeyQHSRYLJFKVVACY-BMUFBPOZSA-N
XLogP4.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 53322093) is benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@]1(O)C3.
What is the InChIKey of benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is QHSRYLJFKVVACY-BMUFBPOZSA-N. The full InChI is InChI=1S/C27H34O4/c1-18-22(28)26-14-10-20-24(2,21(26)11-15-27(18,30)17-26)12-7-13-25(20,3)23(29)31-16-19-8-5-4-6-9-19/h4-6,8-9,20-21,30H,1,7,10-17H2,2-3H3/t20-,21-,24+,25+,26+,27-/m0/s1.
What are the key properties of benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,5R,9S,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 53322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).