(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one

C32H37ClO5 — CID 155575256

IUPAC(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
SMILESCCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(Cl)cc1)O3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C32H37ClO5/c1-6-7-8-9-21-17-26-28(24-16-19(2)10-15-25(24)31(4,5)36-26)29-27(21)30(35)38-32(37-29,18-20(3)34)22-11-13-23(33)14-12-22/h11-14,16-17,24-25H,6-10,15,18H2,1-5H3/t24-,25-,32?/m1/s1
InChIKeyZFFHXDSBLRWMRM-GSVKASDMSA-N
MW537.10 g/mol
LogP8.06
Rot. Bonds7

About (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one

(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one (PubChem CID 155575256) has the molecular formula C32H37ClO5 and a molecular weight of 537.10 g/mol. Its IUPAC name is (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one.

Molecular Properties

Compound Name(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
PubChem CID155575256
Molecular FormulaC32H37ClO5
Molecular Weight537.10 g/mol
Exact Mass536.23
IUPAC Name(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
SMILESCCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(Cl)cc1)O3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C32H37ClO5/c1-6-7-8-9-21-17-26-28(24-16-19(2)10-15-25(24)31(4,5)36-26)29-27(21)30(35)38-32(37-29,18-20(3)34)22-11-13-23(33)14-12-22/h11-14,16-17,24-25H,6-10,15,18H2,1-5H3/t24-,25-,32?/m1/s1
InChIKeyZFFHXDSBLRWMRM-GSVKASDMSA-N
XLogP8.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one with MolForge

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Related Compounds

2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 164848700
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one;2,2-dichloropropane
CID 167555924
(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one
CID 172549691
2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155575209
6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 161482589
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
CID 159684079
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 70642389
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459084
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
CID 46232431

Frequently Asked Questions

What is the IUPAC name of (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The IUPAC name of (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one (CID 155575256) is (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one.
What is the SMILES notation for (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The canonical SMILES for (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one is CCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(Cl)cc1)O3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The InChIKey is ZFFHXDSBLRWMRM-GSVKASDMSA-N. The full InChI is InChI=1S/C32H37ClO5/c1-6-7-8-9-21-17-26-28(24-16-19(2)10-15-25(24)31(4,5)36-26)29-27(21)30(35)38-32(37-29,18-20(3)34)22-11-13-23(33)14-12-22/h11-14,16-17,24-25H,6-10,15,18H2,1-5H3/t24-,25-,32?/m1/s1.
What are the key properties of (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one has a molecular weight of 537.10 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one is sourced from PubChem (CID 155575256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).