(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol

C15H28O2Si — CID 138968864

IUPAC(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@]12O
InChIInChI=1S/C15H28O2Si/c1-11-10-13(12-8-7-9-15(11,12)16)17-18(5,6)14(2,3)4/h10,12-13,16H,7-9H2,1-6H3/t12-,13?,15-/m0/s1
InChIKeyAPBNXXRYQSAJCF-YOYPFHDYSA-N
MW268.47 g/mol
LogP3.87
Rot. Bonds2

About (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol

(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol (PubChem CID 138968864) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol
PubChem CID138968864
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@]12O
InChIInChI=1S/C15H28O2Si/c1-11-10-13(12-8-7-9-15(11,12)16)17-18(5,6)14(2,3)4/h10,12-13,16H,7-9H2,1-6H3/t12-,13?,15-/m0/s1
InChIKeyAPBNXXRYQSAJCF-YOYPFHDYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

(3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3a-ol
CID 138968865
(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
CID 138968866
4-[Tert-butyl(dimethyl)silyl]oxy-1,2,5-trimethylcyclopent-2-en-1-ol
CID 138970503
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 18609021
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 54218157
(1RS,4RS)-3-ethyl-4-methyl-4-hydroxy-2-cyclopenten-1-yl (t-butyldimethylsilyl) ether
CID 57032808
4-[Tert-butyl(dimethyl)silyl]oxy-1,2-dipentylcyclopent-2-en-1-ol
CID 69134815
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 70409472
trans-(1R,2S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-methylcyclopentan-1-ol
CID 10516234
(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10612925
(1S,3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,3a,4,5,6,6a-hexahydropentalen-1-ol
CID 10879669
3,4-dimethyl-1-[(1R,2R)-2-prop-1-en-2-yl-2-triethylsilyloxycyclopentyl]pent-3-en-2-ol
CID 10915178

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol?
The IUPAC name of (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol (CID 138968864) is (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol?
The canonical SMILES for (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@]12O.
What is the InChIKey of (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol?
The InChIKey is APBNXXRYQSAJCF-YOYPFHDYSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-11-10-13(12-8-7-9-15(11,12)16)17-18(5,6)14(2,3)4/h10,12-13,16H,7-9H2,1-6H3/t12-,13?,15-/m0/s1.
What are the key properties of (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol?
(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol has a molecular weight of 268.47 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 138968864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).