(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

C20H26O7 — CID 163045611

IUPAC(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
SMILESC=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O
InChIInChI=1S/C20H26O7/c1-8-9-4-5-10-19(7-9,14(8)22)16(24)26-12-6-11(21)18(2,3)13-15(23)27-17(25)20(10,12)13/h9-15,21-23H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,15-,19+,20+/m1/s1
InChIKeyWRPBKNUCLLLHGA-VCLXPVPQSA-N
MW378.42 g/mol
LogP0.51
Rot. Bonds

About (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

(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 (PubChem CID 163045611) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163045611
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(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
SMILESC=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O
InChIInChI=1S/C20H26O7/c1-8-9-4-5-10-19(7-9,14(8)22)16(24)26-12-6-11(21)18(2,3)13-15(23)27-17(25)20(10,12)13/h9-15,21-23H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,15-,19+,20+/m1/s1
InChIKeyWRPBKNUCLLLHGA-VCLXPVPQSA-N
XLogP0.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,2S,5R,8S,10S,11R,13R)-7,10-dihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-9,16-dione
CID 101222267
(1S,4S,6S,8R,9R,13S,16S,17R)-6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127033180
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
(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
(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
9,18-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-14-en-2-one
CID 163011786
[(1S,2S,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
CID 171156795
2,5-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162958151
(1R,2S,9S,15R,17S)-9-hydroxy-2,17-bis(methoxymethoxy)-6,11-dimethyl-16-methylidene-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one
CID 154720432
(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
CID 11439459
(1S,4S,8R,9R,11S,13S,16S)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127030578

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is WRPBKNUCLLLHGA-VCLXPVPQSA-N. The full InChI is InChI=1S/C20H26O7/c1-8-9-4-5-10-19(7-9,14(8)22)16(24)26-12-6-11(21)18(2,3)13-15(23)27-17(25)20(10,12)13/h9-15,21-23H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,15-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.42 g/mol, XLogP of 0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163045611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).