(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C17H28O2 — CID 102007696

IUPAC(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C(=O)O[C@@H](C(C)(C)C)C[C@@H]12
InChIInChI=1S/C17H28O2/c1-10(2)12-8-7-11(3)13-9-14(17(4,5)6)19-16(18)15(12)13/h7,10,12-15H,8-9H2,1-6H3/t12-,13+,14-,15-/m1/s1
InChIKeyCOTNHOSUXRVKOP-LXTVHRRPSA-N
MW264.41 g/mol
LogP4.20
Rot. Bonds1

About (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 102007696) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID102007696
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C(=O)O[C@@H](C(C)(C)C)C[C@@H]12
InChIInChI=1S/C17H28O2/c1-10(2)12-8-7-11(3)13-9-14(17(4,5)6)19-16(18)15(12)13/h7,10,12-15H,8-9H2,1-6H3/t12-,13+,14-,15-/m1/s1
InChIKeyCOTNHOSUXRVKOP-LXTVHRRPSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 102007696) is (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is CC1=CC[C@H](C(C)C)[C@H]2C(=O)O[C@@H](C(C)(C)C)C[C@@H]12.
What is the InChIKey of (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is COTNHOSUXRVKOP-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)12-8-7-11(3)13-9-14(17(4,5)6)19-16(18)15(12)13/h7,10,12-15H,8-9H2,1-6H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 102007696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).