(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

C22H34O4 — CID 121448269

IUPAC(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC)CCCC(C)(C)C1[C@H](CO)[C@H]3O
InChIInChI=1S/C22H34O4/c1-13-14-6-9-22(18(13)24)16(10-14)21(12-26-4)8-5-7-20(2,3)17(21)15(11-23)19(22)25/h14-17,19,23,25H,1,5-12H2,2-4H3/t14-,15-,16?,17?,19+,21+,22-/m0/s1
InChIKeyXJPJAMYHRQEGOH-FAZGRPDGSA-N
MW362.51 g/mol
LogP2.97
Rot. Bonds3

About (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one (PubChem CID 121448269) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one.

Molecular Properties

Compound Name(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
PubChem CID121448269
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC)CCCC(C)(C)C1[C@H](CO)[C@H]3O
InChIInChI=1S/C22H34O4/c1-13-14-6-9-22(18(13)24)16(10-14)21(12-26-4)8-5-7-20(2,3)17(21)15(11-23)19(22)25/h14-17,19,23,25H,1,5-12H2,2-4H3/t14-,15-,16?,17?,19+,21+,22-/m0/s1
InChIKeyXJPJAMYHRQEGOH-FAZGRPDGSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one with MolForge

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Related Compounds

(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
CID 121444939
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
CID 121448188
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
(1S,2R,5R,9S,12S)-5,9-bis(hydroxymethyl)-5-methyl-13,14-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-2-ol
CID 160722013
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
CID 123911474
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
[(1R,5R,9S,12S)-5-(hydroxymethyl)-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121448217
[(5R,9S,12S)-5-ethyl-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121445019
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] prop-2-enoate
CID 121444925
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909
(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The IUPAC name of (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one (CID 121448269) is (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one.
What is the SMILES notation for (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The canonical SMILES for (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one is C=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC)CCCC(C)(C)C1[C@H](CO)[C@H]3O.
What is the InChIKey of (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The InChIKey is XJPJAMYHRQEGOH-FAZGRPDGSA-N. The full InChI is InChI=1S/C22H34O4/c1-13-14-6-9-22(18(13)24)16(10-14)21(12-26-4)8-5-7-20(2,3)17(21)15(11-23)19(22)25/h14-17,19,23,25H,1,5-12H2,2-4H3/t14-,15-,16?,17?,19+,21+,22-/m0/s1.
What are the key properties of (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one has a molecular weight of 362.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one is sourced from PubChem (CID 121448269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).