(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol

C20H28O4 — CID 132597429

IUPAC(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
SMILESC=C1[C@H]2CC[C@@]3(C4C[C@H]5[C@@]6(CCC[C@@]5(C)C(O)OC6O4)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C20H28O4/c1-10-11-4-7-20(15(10)21)13(8-11)19-6-3-5-18(2)12(19)9-14(20)23-17(19)24-16(18)22/h11-17,21-22H,1,3-9H2,2H3/t11-,12+,13-,14?,15+,16?,17?,18+,19-,20+/m0/s1
InChIKeyJPFRZBFWRTXIGT-FDODUPCFSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds

About (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol

(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol (PubChem CID 132597429) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol.

Molecular Properties

Compound Name(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
PubChem CID132597429
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
SMILESC=C1[C@H]2CC[C@@]3(C4C[C@H]5[C@@]6(CCC[C@@]5(C)C(O)OC6O4)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C20H28O4/c1-10-11-4-7-20(15(10)21)13(8-11)19-6-3-5-18(2)12(19)9-14(20)23-17(19)24-16(18)22/h11-17,21-22H,1,3-9H2,2H3/t11-,12+,13-,14?,15+,16?,17?,18+,19-,20+/m0/s1
InChIKeyJPFRZBFWRTXIGT-FDODUPCFSA-N
XLogP2.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol with MolForge

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Related Compounds

methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849
(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 134844965
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
[(1R,5R,8R,10R,11R,12S,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
CID 163104854
(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one
CID 121445010
[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121445017
2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate
CID 162893850
(13S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-ol
CID 162416739
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 98475340
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040

Frequently Asked Questions

What is the IUPAC name of (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol?
The IUPAC name of (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol (CID 132597429) is (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol.
What is the SMILES notation for (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol?
The canonical SMILES for (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol is C=C1[C@H]2CC[C@@]3(C4C[C@H]5[C@@]6(CCC[C@@]5(C)C(O)OC6O4)[C@@H]3C2)[C@@H]1O.
What is the InChIKey of (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol?
The InChIKey is JPFRZBFWRTXIGT-FDODUPCFSA-N. The full InChI is InChI=1S/C20H28O4/c1-10-11-4-7-20(15(10)21)13(8-11)19-6-3-5-18(2)12(19)9-14(20)23-17(19)24-16(18)22/h11-17,21-22H,1,3-9H2,2H3/t11-,12+,13-,14?,15+,16?,17?,18+,19-,20+/m0/s1.
What are the key properties of (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol?
(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol has a molecular weight of 332.44 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol is sourced from PubChem (CID 132597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).