[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane

C23H32O2Si — CID 68822952

IUPAC[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane
SMILESCOc1ccc2c(c1)CC[C@H]1C3=CC4CC4(O[Si](C)(C)C)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H32O2Si/c1-22-11-10-19-18-9-7-17(24-2)12-15(18)6-8-20(19)21(22)13-16-14-23(16,22)25-26(3,4)5/h7,9,12-13,16,19-20H,6,8,10-11,14H2,1-5H3/t16?,19-,20-,22+,23?/m1/s1
InChIKeySMQKSLBBTUGJAC-YTWOBLTESA-N
MW368.59 g/mol
LogP5.69
Rot. Bonds3

About [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane

[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane (PubChem CID 68822952) has the molecular formula C23H32O2Si and a molecular weight of 368.59 g/mol. Its IUPAC name is [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane
PubChem CID68822952
Molecular FormulaC23H32O2Si
Molecular Weight368.59 g/mol
Exact Mass368.22
IUPAC Name[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane
SMILESCOc1ccc2c(c1)CC[C@H]1C3=CC4CC4(O[Si](C)(C)C)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H32O2Si/c1-22-11-10-19-18-9-7-17(24-2)12-15(18)6-8-20(19)21(22)13-16-14-23(16,22)25-26(3,4)5/h7,9,12-13,16,19-20H,6,8,10-11,14H2,1-5H3/t16?,19-,20-,22+,23?/m1/s1
InChIKeySMQKSLBBTUGJAC-YTWOBLTESA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10869758
[(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20845845
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
CID 59086439
(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
CID 159055197
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
methyl (1E,2S,4aR,10aR)-7-methoxy-1-(2-methoxy-2-oxoethylidene)-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylate
CID 35580927
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 141064216

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane?
The IUPAC name of [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane (CID 68822952) is [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane?
The canonical SMILES for [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane is COc1ccc2c(c1)CC[C@H]1C3=CC4CC4(O[Si](C)(C)C)[C@@]3(C)CC[C@H]21.
What is the InChIKey of [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane?
The InChIKey is SMQKSLBBTUGJAC-YTWOBLTESA-N. The full InChI is InChI=1S/C23H32O2Si/c1-22-11-10-19-18-9-7-17(24-2)12-15(18)6-8-20(19)21(22)13-16-14-23(16,22)25-26(3,4)5/h7,9,12-13,16,19-20H,6,8,10-11,14H2,1-5H3/t16?,19-,20-,22+,23?/m1/s1.
What are the key properties of [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane?
[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane has a molecular weight of 368.59 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane is sourced from PubChem (CID 68822952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).