(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one

C23H38O4Si — CID 139114134

IUPAC(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one
SMILESC=C1CC[C@@]23OC(=O)C[C@@]12[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)OC[C@]3(C)[C@@H]1C
InChIInChI=1S/C23H38O4Si/c1-14(2)28(15(3)4,16(5)6)27-23-18(8)20(9,13-25-23)22-11-10-17(7)21(22,23)12-19(24)26-22/h14-16,18H,7,10-13H2,1-6,8-9H3/t18-,20+,21+,22-,23+/m0/s1
InChIKeyXTMSCLINEMAOSA-PBZQEHOFSA-N
MW406.64 g/mol
LogP5.58
Rot. Bonds5

About (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one

(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one (PubChem CID 139114134) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one.

Molecular Properties

Compound Name(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one
PubChem CID139114134
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Name(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one
SMILESC=C1CC[C@@]23OC(=O)C[C@@]12[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)OC[C@]3(C)[C@@H]1C
InChIInChI=1S/C23H38O4Si/c1-14(2)28(15(3)4,16(5)6)27-23-18(8)20(9,13-25-23)22-11-10-17(7)21(22,23)12-19(24)26-22/h14-16,18H,7,10-13H2,1-6,8-9H3/t18-,20+,21+,22-,23+/m0/s1
InChIKeyXTMSCLINEMAOSA-PBZQEHOFSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one?
The IUPAC name of (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one (CID 139114134) is (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one.
What is the SMILES notation for (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one?
The canonical SMILES for (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one is C=C1CC[C@@]23OC(=O)C[C@@]12[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)OC[C@]3(C)[C@@H]1C.
What is the InChIKey of (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one?
The InChIKey is XTMSCLINEMAOSA-PBZQEHOFSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-14(2)28(15(3)4,16(5)6)27-23-18(8)20(9,13-25-23)22-11-10-17(7)21(22,23)12-19(24)26-22/h14-16,18H,7,10-13H2,1-6,8-9H3/t18-,20+,21+,22-,23+/m0/s1.
What are the key properties of (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one?
(1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one has a molecular weight of 406.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,13S)-5,13-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-3,7-dioxatetracyclo[4.3.3.12,5.01,6]tridecan-8-one is sourced from PubChem (CID 139114134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).