(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione

C21H32O3Si — CID 134949280

IUPAC(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione
SMILESC=CC[C@@]12C(=O)CCC[C@@H]3[C@@H]4[C@@](CC[C@@]31C)(C2=O)[C@H](C)CO[Si]4(C)C
InChIInChI=1S/C21H32O3Si/c1-6-10-21-16(22)9-7-8-15-17-20(18(21)23,12-11-19(15,21)3)14(2)13-24-25(17,4)5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15-,17-,19+,20+,21+/m1/s1
InChIKeyRHIWFZGUCVURFQ-GLSDQQHTSA-N
MW360.57 g/mol
LogP4.53
Rot. Bonds2

About (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione

(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione (PubChem CID 134949280) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione
PubChem CID134949280
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Name(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione
SMILESC=CC[C@@]12C(=O)CCC[C@@H]3[C@@H]4[C@@](CC[C@@]31C)(C2=O)[C@H](C)CO[Si]4(C)C
InChIInChI=1S/C21H32O3Si/c1-6-10-21-16(22)9-7-8-15-17-20(18(21)23,12-11-19(15,21)3)14(2)13-24-25(17,4)5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15-,17-,19+,20+,21+/m1/s1
InChIKeyRHIWFZGUCVURFQ-GLSDQQHTSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione?
The IUPAC name of (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione (CID 134949280) is (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione.
What is the SMILES notation for (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione?
The canonical SMILES for (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione is C=CC[C@@]12C(=O)CCC[C@@H]3[C@@H]4[C@@](CC[C@@]31C)(C2=O)[C@H](C)CO[Si]4(C)C.
What is the InChIKey of (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione?
The InChIKey is RHIWFZGUCVURFQ-GLSDQQHTSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-6-10-21-16(22)9-7-8-15-17-20(18(21)23,12-11-19(15,21)3)14(2)13-24-25(17,4)5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15-,17-,19+,20+,21+/m1/s1.
What are the key properties of (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione?
(1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione has a molecular weight of 360.57 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,12S,13S)-2,5,5,13-tetramethyl-12-prop-2-enyl-4-oxa-5-silatetracyclo[10.3.1.01,6.07,13]hexadecane-11,16-dione is sourced from PubChem (CID 134949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).