(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

C20H28O2 — CID 101266117

IUPAC(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@@]2(C)[C@H](CC1)C(C)(C)CC[C@@H]2O
InChIInChI=1S/C20H28O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h13-16,21H,1,5-10H2,2-4H3/t13-,14+,15-,16+,20+/m1/s1
InChIKeyOJXHDPQUDQJCEW-YXTCSXCUSA-N
MW300.44 g/mol
LogP4.05
Rot. Bonds

About (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (PubChem CID 101266117) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.

Molecular Properties

Compound Name(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
PubChem CID101266117
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@@]2(C)[C@H](CC1)C(C)(C)CC[C@@H]2O
InChIInChI=1S/C20H28O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h13-16,21H,1,5-10H2,2-4H3/t13-,14+,15-,16+,20+/m1/s1
InChIKeyOJXHDPQUDQJCEW-YXTCSXCUSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one with MolForge

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Related Compounds

(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 11358997
4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162999805
(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid
CID 15275824
(3E,3aR,4R,7aS)-3-hydrazinylidene-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-4-ol
CID 10727189
(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 134954455
(1R,2R,4R,8S,9S,10S,13R,16S)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 125040620
[(2R,4R,8R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166640167
[(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 91895304
[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 146160081
(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
CID 132604978
(14R)-8-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-en-12-one
CID 154715767
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The IUPAC name of (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (CID 101266117) is (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.
What is the SMILES notation for (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The canonical SMILES for (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is C=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@@]2(C)[C@H](CC1)C(C)(C)CC[C@@H]2O.
What is the InChIKey of (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The InChIKey is OJXHDPQUDQJCEW-YXTCSXCUSA-N. The full InChI is InChI=1S/C20H28O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h13-16,21H,1,5-10H2,2-4H3/t13-,14+,15-,16+,20+/m1/s1.
What are the key properties of (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one has a molecular weight of 300.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is sourced from PubChem (CID 101266117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).