(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

C22H30O6 — CID 154790684

IUPAC(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23CC1CC[C@H]2[C@@]12C(O)OC(OCC)[C@@H]1C(C)(C)CCC2OC3=O
InChIInChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12?,13-,14?,15-,17?,19?,21+,22+/m1/s1
InChIKeyBYOLCBRZEMRXHS-CRXKSVBBSA-N
MW390.48 g/mol
LogP2.59
Rot. Bonds2

About (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (PubChem CID 154790684) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.

Molecular Properties

Compound Name(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID154790684
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23CC1CC[C@H]2[C@@]12C(O)OC(OCC)[C@@H]1C(C)(C)CCC2OC3=O
InChIInChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12?,13-,14?,15-,17?,19?,21+,22+/m1/s1
InChIKeyBYOLCBRZEMRXHS-CRXKSVBBSA-N
XLogP2.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.59
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'}

Analyze (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione with MolForge

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Related Compounds

11-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 72786546
(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
(1S,4S,8R,9R,11R,12R,13S,16R)-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 11199733
(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,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,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
[(1S,1'S,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
CID 153274259
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605
[(1S,1'R,3'S,5S,6S,6'S,9R)-3'-acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
CID 163191348
[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
CID 16655292
[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
CID 10256481

Frequently Asked Questions

What is the IUPAC name of (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The IUPAC name of (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (CID 154790684) is (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.
What is the SMILES notation for (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The canonical SMILES for (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is C=C1C(=O)[C@]23CC1CC[C@H]2[C@@]12C(O)OC(OCC)[C@@H]1C(C)(C)CCC2OC3=O.
What is the InChIKey of (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The InChIKey is BYOLCBRZEMRXHS-CRXKSVBBSA-N. The full InChI is InChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12?,13-,14?,15-,17?,19?,21+,22+/m1/s1.
What are the key properties of (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione has a molecular weight of 390.48 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is sourced from PubChem (CID 154790684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).