(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C24H40O2Si — CID 174150556

IUPAC(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O2Si/c1-9-10-11-17(2)23(26-27(7,8)24(4,5)6)13-12-21-18(3)14-19-15-20(25)16-22(19)21/h12-13,17-19,21-23H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,21-,22-,23+/m0/s1
InChIKeyBVKINIPTYRQUDN-CWAYKIQYSA-N
MW388.67 g/mol
LogP6.23
Rot. Bonds6

About (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 174150556) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID174150556
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O2Si/c1-9-10-11-17(2)23(26-27(7,8)24(4,5)6)13-12-21-18(3)14-19-15-20(25)16-22(19)21/h12-13,17-19,21-23H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,21-,22-,23+/m0/s1
InChIKeyBVKINIPTYRQUDN-CWAYKIQYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 174150556) is (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is BVKINIPTYRQUDN-CWAYKIQYSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-9-10-11-17(2)23(26-27(7,8)24(4,5)6)13-12-21-18(3)14-19-15-20(25)16-22(19)21/h12-13,17-19,21-23H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,21-,22-,23+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 388.67 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 174150556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).