(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

C19H28O4 — CID 163084507

IUPAC(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@]43C)(C2)[C@H]1O
InChIInChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12+,13+,14-,16+,18+,19-/m0/s1
InChIKeyQINXJSIKYUBGSE-IJKIDAQNSA-N
MW320.43 g/mol
LogP2.64
Rot. Bonds

About (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (PubChem CID 163084507) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID163084507
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@]43C)(C2)[C@H]1O
InChIInChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12+,13+,14-,16+,18+,19-/m0/s1
InChIKeyQINXJSIKYUBGSE-IJKIDAQNSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one with MolForge

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Related Compounds

(1S,4R,8S,9R,10S,13S,14R,16S)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
CID 163001721
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
(1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid
CID 11465613
N-[[(1R,5R,9R,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691812
(1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione
CID 163045611
11-hydroxy-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2-one
CID 74022311

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (CID 163084507) is (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@]43C)(C2)[C@H]1O.
What is the InChIKey of (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The InChIKey is QINXJSIKYUBGSE-IJKIDAQNSA-N. The full InChI is InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12+,13+,14-,16+,18+,19-/m0/s1.
What are the key properties of (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one has a molecular weight of 320.43 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 163084507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).