(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C29H38O2Si — CID 90682018

IUPAC(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@@H]2[C@H](C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C29H38O2Si/c1-7-14-24-26(19-25-20(2)28(30)21(3)27(24)25)31-32(29(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h7-13,15-18,20-21,24-27H,1,14,19H2,2-6H3/t20-,21+,24+,25-,26-,27-/m1/s1
InChIKeyNFMKMQWJFWAIQX-CNQNIKTOSA-N
MW446.71 g/mol
LogP5.61
Rot. Bonds6

About (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90682018) has the molecular formula C29H38O2Si and a molecular weight of 446.71 g/mol. Its IUPAC name is (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90682018
Molecular FormulaC29H38O2Si
Molecular Weight446.71 g/mol
Exact Mass446.26
IUPAC Name(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@@H]1[C@@H]2[C@H](C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C29H38O2Si/c1-7-14-24-26(19-25-20(2)28(30)21(3)27(24)25)31-32(29(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h7-13,15-18,20-21,24-27H,1,14,19H2,2-6H3/t20-,21+,24+,25-,26-,27-/m1/s1
InChIKeyNFMKMQWJFWAIQX-CNQNIKTOSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90682018) is (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@@H]1[C@@H]2[C@H](C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is NFMKMQWJFWAIQX-CNQNIKTOSA-N. The full InChI is InChI=1S/C29H38O2Si/c1-7-14-24-26(19-25-20(2)28(30)21(3)27(24)25)31-32(29(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h7-13,15-18,20-21,24-27H,1,14,19H2,2-6H3/t20-,21+,24+,25-,26-,27-/m1/s1.
What are the key properties of (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 446.71 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,3-dimethyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90682018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).