(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione

C20H24O6 — CID 13134769

IUPAC(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
SMILESC=C1C(=O)[C@]23C[C@H]1CC(O)C2[C@]12CO[C@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42
InChIInChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11?,12+,13?,14-,16-,18+,19+,20+/m1/s1
InChIKeyVITOUEAQSWAQLD-MXDUAJOVSA-N
MW360.41 g/mol
LogP1.21
Rot. Bonds

About (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione

(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione (PubChem CID 13134769) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione.

Molecular Properties

Compound Name(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
PubChem CID13134769
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
SMILESC=C1C(=O)[C@]23C[C@H]1CC(O)C2[C@]12CO[C@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42
InChIInChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11?,12+,13?,14-,16-,18+,19+,20+/m1/s1
InChIKeyVITOUEAQSWAQLD-MXDUAJOVSA-N
XLogP1.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,8R,9R,12S,14S,16R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 24884062
(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
CID 44557719
[(1S,9R)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
CID 146159850
(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
CID 46883201
(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 12967251
(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 101158592
(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
CID 153274314
[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
CID 163012346
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
(3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate
CID 162850964
(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
CID 163039239
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione?
The IUPAC name of (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione (CID 13134769) is (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione.
What is the SMILES notation for (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione?
The canonical SMILES for (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione is C=C1C(=O)[C@]23C[C@H]1CC(O)C2[C@]12CO[C@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42.
What is the InChIKey of (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione?
The InChIKey is VITOUEAQSWAQLD-MXDUAJOVSA-N. The full InChI is InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11?,12+,13?,14-,16-,18+,19+,20+/m1/s1.
What are the key properties of (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione?
(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione has a molecular weight of 360.41 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione is sourced from PubChem (CID 13134769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).