(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

C20H28O4 — CID 134816443

IUPAC(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@]4(C)CO)[C@@H]2C[C@@H]1[C@@H](O)C3=O
InChIInChI=1S/C20H28O4/c1-11-9-20-7-4-13-18(2,6-5-15(22)19(13,3)10-21)14(20)8-12(11)16(23)17(20)24/h12-14,16,21,23H,1,4-10H2,2-3H3/t12-,13-,14-,16+,18+,19+,20-/m0/s1
InChIKeyKNDILSYJEZUPHC-MOXYVQQRSA-N
MW332.44 g/mol
LogP2.28
Rot. Bonds1

About (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione (PubChem CID 134816443) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione.

Molecular Properties

Compound Name(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
PubChem CID134816443
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@]4(C)CO)[C@@H]2C[C@@H]1[C@@H](O)C3=O
InChIInChI=1S/C20H28O4/c1-11-9-20-7-4-13-18(2,6-5-15(22)19(13,3)10-21)14(20)8-12(11)16(23)17(20)24/h12-14,16,21,23H,1,4-10H2,2-3H3/t12-,13-,14-,16+,18+,19+,20-/m0/s1
InChIKeyKNDILSYJEZUPHC-MOXYVQQRSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione with MolForge

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Related Compounds

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(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The IUPAC name of (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione (CID 134816443) is (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione.
What is the SMILES notation for (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The canonical SMILES for (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@]4(C)CO)[C@@H]2C[C@@H]1[C@@H](O)C3=O.
What is the InChIKey of (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The InChIKey is KNDILSYJEZUPHC-MOXYVQQRSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-9-20-7-4-13-18(2,6-5-15(22)19(13,3)10-21)14(20)8-12(11)16(23)17(20)24/h12-14,16,21,23H,1,4-10H2,2-3H3/t12-,13-,14-,16+,18+,19+,20-/m0/s1.
What are the key properties of (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione has a molecular weight of 332.44 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione is sourced from PubChem (CID 134816443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).