(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C23H42O4Si — CID 127054597

IUPAC(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C23H42O4Si/c1-21(2,3)28(7,8)27-19-11-12-23(6)16(15-20-25-13-14-26-20)17(24)9-10-18(23)22(19,4)5/h16,18-20H,9-15H2,1-8H3/t16-,18+,19+,23-/m1/s1
InChIKeyMQFALGBRMCZBML-ZQDYSYBYSA-N
MW410.67 g/mol
LogP5.56
Rot. Bonds4

About (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 127054597) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID127054597
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C23H42O4Si/c1-21(2,3)28(7,8)27-19-11-12-23(6)16(15-20-25-13-14-26-20)17(24)9-10-18(23)22(19,4)5/h16,18-20H,9-15H2,1-8H3/t16-,18+,19+,23-/m1/s1
InChIKeyMQFALGBRMCZBML-ZQDYSYBYSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 127054597) is (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H](CC3OCCO3)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is MQFALGBRMCZBML-ZQDYSYBYSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-21(2,3)28(7,8)27-19-11-12-23(6)16(15-20-25-13-14-26-20)17(24)9-10-18(23)22(19,4)5/h16,18-20H,9-15H2,1-8H3/t16-,18+,19+,23-/m1/s1.
What are the key properties of (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 410.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).