(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione

C23H34O5Si — CID 11069801

IUPAC(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
SMILESCC1=C[C@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C23H34O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-17,20,24H,9-11H2,1-7H3/t14-,15+,16-,17-,20-,23-/m0/s1
InChIKeyLPLQGGCUCHMOSW-SYADNEKNSA-N
MW418.61 g/mol
LogP4.13
Rot. Bonds2

About (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione

(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione (PubChem CID 11069801) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
PubChem CID11069801
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
SMILESCC1=C[C@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C23H34O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-17,20,24H,9-11H2,1-7H3/t14-,15+,16-,17-,20-,23-/m0/s1
InChIKeyLPLQGGCUCHMOSW-SYADNEKNSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione with MolForge

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Related Compounds

(2S,3R,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-6,14-dione
CID 134903399
(2S,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 135048330
(1R,2R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10982620
(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11024873
(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 15807306
(1S,2S,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10598752
(1R,2S,3R,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-6,14-dione
CID 10717613
(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 10905871
(1R,2R,7S,12S,15R,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10950056
[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate
CID 10961550
(2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10972054
(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione
CID 11048574

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione?
The IUPAC name of (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione (CID 11069801) is (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione.
What is the SMILES notation for (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione?
The canonical SMILES for (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione is CC1=C[C@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione?
The InChIKey is LPLQGGCUCHMOSW-SYADNEKNSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-17,20,24H,9-11H2,1-7H3/t14-,15+,16-,17-,20-,23-/m0/s1.
What are the key properties of (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione?
(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione has a molecular weight of 418.61 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione is sourced from PubChem (CID 11069801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).