(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one

C25H43IO2Si — CID 134932845

IUPAC(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@]23C[C@H](C/C=C\I)C(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C
InChIInChI=1S/C25H43IO2Si/c1-17(2)19-12-13-25-15-18(11-10-14-26)21(27)24(25,7)20(16-23(19,25)6)28-29(8,9)22(3,4)5/h10,14,17-20H,11-13,15-16H2,1-9H3/b14-10-/t18-,19-,20+,23-,24-,25-/m0/s1
InChIKeyYWXAAAIVCZVJFS-QMGKXCNRSA-N
MW530.61 g/mol
LogP7.77
Rot. Bonds5

About (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one

(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one (PubChem CID 134932845) has the molecular formula C25H43IO2Si and a molecular weight of 530.61 g/mol. Its IUPAC name is (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one.

Molecular Properties

Compound Name(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
PubChem CID134932845
Molecular FormulaC25H43IO2Si
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Name(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@]23C[C@H](C/C=C\I)C(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C
InChIInChI=1S/C25H43IO2Si/c1-17(2)19-12-13-25-15-18(11-10-14-26)21(27)24(25,7)20(16-23(19,25)6)28-29(8,9)22(3,4)5/h10,14,17-20H,11-13,15-16H2,1-9H3/b14-10-/t18-,19-,20+,23-,24-,25-/m0/s1
InChIKeyYWXAAAIVCZVJFS-QMGKXCNRSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one with MolForge

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Related Compounds

(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 134879477
(1R,5R,6S,8R,9R)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 9998887
(1R,3S,5R,6S,8R,9R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 10414653
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 11210616
(1S,5S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-methylidenetricyclo[6.3.0.01,5]undecan-6-one
CID 11833740

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The IUPAC name of (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one (CID 134932845) is (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one.
What is the SMILES notation for (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The canonical SMILES for (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one is CC(C)[C@@H]1CC[C@@]23C[C@H](C/C=C\I)C(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C.
What is the InChIKey of (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The InChIKey is YWXAAAIVCZVJFS-QMGKXCNRSA-N. The full InChI is InChI=1S/C25H43IO2Si/c1-17(2)19-12-13-25-15-18(11-10-14-26)21(27)24(25,7)20(16-23(19,25)6)28-29(8,9)22(3,4)5/h10,14,17-20H,11-13,15-16H2,1-9H3/b14-10-/t18-,19-,20+,23-,24-,25-/m0/s1.
What are the key properties of (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one has a molecular weight of 530.61 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one is sourced from PubChem (CID 134932845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).